(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2R)-2-(3-ethoxypropanoylamino)-6-[[2-[[1-[[41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C111H169N9O49 — CID 164734953

About (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2R)-2-(3-ethoxypropanoylamino)-6-[[2-[[1-[[41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2R)-2-(3-ethoxypropanoylamino)-6-[[2-[[1-[[41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 164734953) has the molecular formula C111H169N9O49 and a molecular weight of 2413.59 g/mol. Its IUPAC name is (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2R)-2-(3-ethoxypropanoylamino)-6-[[2-[[1-[[41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

• Compound Name: (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2R)-2-(3-ethoxypropanoylamino)-6-[[2-[[1-[[41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
• PubChem CID: 164734953
• Molecular Formula: C111H169N9O49
• Molecular Weight: 2413.59 g/mol
• Exact Mass: 2412.10
• IUPAC Name: (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2R)-2-(3-ethoxypropanoylamino)-6-[[2-[[1-[[41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
• SMILES: CCOCCC(=O)N[C@H](CCCCNC(=O)COC1CCCCCc2c1nnn2CC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)[C@@H]1CC2)C(C)C
• InChI: InChI=1S/C111H169N9O49/c1-9-152-34-28-67(129)115-54(96(148)116-69(46(2)3)97(149)113-47(4)95(147)114-50-24-20-48-22-26-65-108(5,52(48)35-50)29-15-31-110(65,7)106(150)117-107(151)111(8)32-16-30-109(6)53-36-51(128)25-21-49(53)23-27-66(109)111)17-13-14-33-112-68(130)45-153-56-19-12-10-11-18-55-70(56)118-119-120(55)37-57-87-71(131)79(139)98(154-57)163-88-58(38-121)156-100(81(141)73(88)133)165-90-60(40-123)158-102(83(143)75(90)135)167-92-62(42-125)160-104(85(145)77(92)137)169-94-64(44-127)161-105(86(146)78(94)138)168-93-63(43-126)159-103(84(144)76(93)136)166-91-61(41-124)157-101(82(142)74(91)134)164-89-59(39-122)155-99(162-87)80(140)72(89)132/h20-21,24-25,35-36,46-47,54,56-66,69,71-94,98-105,121-128,131-146H,9-19,22-23,26-34,37-45H2,1-8H3,(H,112,130)(H,113,149)(H,114,147)(H,115,129)(H,116,148)(H,117,150,151)/t47-,54+,56?,57?,58?,59?,60?,61?,62?,63?,64?,65+,66+,69-,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,98?,99?,100?,101?,102?,103?,104?,105?,108+,109+,110-,111-/m0/s1
• InChIKey: IYIWEUXORVOMLR-GSNJPJMNSA-N
• XLogP: -9.38
• TPSA: 874.04 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 52
• Rotatable Bonds: 31
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2413.59
LogP ≤ 5	-9.38
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2R)-2-(3-ethoxypropanoylamino)-6-[[2-[[1-[[41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?

The IUPAC name of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2R)-2-(3-ethoxypropanoylamino)-6-[[2-[[1-[[41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 164734953) is (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2R)-2-(3-ethoxypropanoylamino)-6-[[2-[[1-[[41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

What is the SMILES notation for (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2R)-2-(3-ethoxypropanoylamino)-6-[[2-[[1-[[41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?

The canonical SMILES for (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2R)-2-(3-ethoxypropanoylamino)-6-[[2-[[1-[[41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is CCOCCC(=O)N[C@H](CCCCNC(=O)COC1CCCCCc2c1nnn2CC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)[C@@H]1CC2)C(C)C.

What is the InChIKey of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2R)-2-(3-ethoxypropanoylamino)-6-[[2-[[1-[[41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?

The InChIKey is IYIWEUXORVOMLR-GSNJPJMNSA-N. The full InChI is InChI=1S/C111H169N9O49/c1-9-152-34-28-67(129)115-54(96(148)116-69(46(2)3)97(149)113-47(4)95(147)114-50-24-20-48-22-26-65-108(5,52(48)35-50)29-15-31-110(65,7)106(150)117-107(151)111(8)32-16-30-109(6)53-36-51(128)25-21-49(53)23-27-66(109)111)17-13-14-33-112-68(130)45-153-56-19-12-10-11-18-55-70(56)118-119-120(55)37-57-87-71(131)79(139)98(154-57)163-88-58(38-121)156-100(81(141)73(88)133)165-90-60(40-123)158-102(83(143)75(90)135)167-92-62(42-125)160-104(85(145)77(92)137)169-94-64(44-127)161-105(86(146)78(94)138)168-93-63(43-126)159-103(84(144)76(93)136)166-91-61(41-124)157-101(82(142)74(91)134)164-89-59(39-122)155-99(162-87)80(140)72(89)132/h20-21,24-25,35-36,46-47,54,56-66,69,71-94,98-105,121-128,131-146H,9-19,22-23,26-34,37-45H2,1-8H3,(H,112,130)(H,113,149)(H,114,147)(H,115,129)(H,116,148)(H,117,150,151)/t47-,54+,56?,57?,58?,59?,60?,61?,62?,63?,64?,65+,66+,69-,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,98?,99?,100?,101?,102?,103?,104?,105?,108+,109+,110-,111-/m0/s1.

What are the key properties of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2R)-2-(3-ethoxypropanoylamino)-6-[[2-[[1-[[41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?

(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2R)-2-(3-ethoxypropanoylamino)-6-[[2-[[1-[[41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 2413.59 g/mol, XLogP of -9.38, 31 rotatable bonds, 30 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2R)-2-(3-ethoxypropanoylamino)-6-[[2-[[1-[[41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-10,15,20,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 164734953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).