2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (PubChem CID 161343563) has the molecular formula C114H171N16O23+ and a molecular weight of 2133.71 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name	2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
PubChem CID	161343563
Molecular Formula	C114H171N16O23+
Molecular Weight	2133.71 g/mol
Exact Mass	2132.27
IUPAC Name	2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
SMILES	CC(C)[C@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCC2=C1NNN2CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)NC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C2=C(NNN2C)c2ccccc21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)Cc1ccc2c(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
InChI	InChI=1S/C114H170N16O23/c1-77(2)102(94(135)72-81(25-20-50-118-110(115)144)106(140)120-90(75-131)93(134)71-78-33-34-79-36-40-96-111(3,87(79)70-78)45-22-47-113(96,5)108(142)122-109(143)114(6)48-23-46-112(4)88-73-84(133)38-35-80(88)37-41-97(112)114)121-107(141)89(29-18-19-49-116-100(138)76-153-95-32-13-11-12-31-92-104(95)124-126-129(92)52-57-148-61-65-152-69-68-150-63-59-146-55-43-98(136)117-51-53-130(8,9)10)119-99(137)44-56-147-60-64-151-67-66-149-62-58-145-54-21-26-83(132)39-42-101(139)128-74-82-24-14-15-27-85(82)105-103(123-125-127(105)7)86-28-16-17-30-91(86)128/h14-17,24,27-28,30,33-35,38,70,73,77,81,89-90,95-97,102,123-126,131H,11-13,18-23,25-26,29,31-32,36-37,39-69,71-72,74-76H2,1-10H3,(H9-,115,116,117,118,119,120,121,122,133,136,137,138,140,141,142,143,144)/p+1/t81-,89-,90+,95?,96-,97-,102+,111-,112-,113+,114+/m1/s1
InChIKey	NRTBJIRERCEVNC-DQXBBBSGSA-O
XLogP	8.36
TPSA	496.44 Å²
H-Bond Donors	14
H-Bond Acceptors	29
Rotatable Bonds	64
Heavy Atoms	153
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2133.71
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The IUPAC name of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (CID 161343563) is 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is CC(C)[C@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCC2=C1NNN2CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)NC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C2=C(NNN2C)c2ccccc21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)Cc1ccc2c(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.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The InChIKey is NRTBJIRERCEVNC-DQXBBBSGSA-O. The full InChI is InChI=1S/C114H170N16O23/c1-77(2)102(94(135)72-81(25-20-50-118-110(115)144)106(140)120-90(75-131)93(134)71-78-33-34-79-36-40-96-111(3,87(79)70-78)45-22-47-113(96,5)108(142)122-109(143)114(6)48-23-46-112(4)88-73-84(133)38-35-80(88)37-41-97(112)114)121-107(141)89(29-18-19-49-116-100(138)76-153-95-32-13-11-12-31-92-104(95)124-126-129(92)52-57-148-61-65-152-69-68-150-63-59-146-55-43-98(136)117-51-53-130(8,9)10)119-99(137)44-56-147-60-64-151-67-66-149-62-58-145-54-21-26-83(132)39-42-101(139)128-74-82-24-14-15-27-85(82)105-103(123-125-127(105)7)86-28-16-17-30-91(86)128/h14-17,24,27-28,30,33-35,38,70,73,77,81,89-90,95-97,102,123-126,131H,11-13,18-23,25-26,29,31-32,36-37,39-69,71-72,74-76H2,1-10H3,(H9-,115,116,117,118,119,120,121,122,133,136,137,138,140,141,142,143,144)/p+1/t81-,89-,90+,95?,96-,97-,102+,111-,112-,113+,114+/m1/s1.

What are the key properties of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-6-[[(2S)-4-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-1-hydroxy-3-oxobutan-2-yl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is sourced from PubChem (CID 161343563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).