(4S)-4-[[(2S)-1,1-dihydroxy-6-[[(2S)-3-[4-[2-[2-[2-[2-[[(8S,9R,13R,14R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[[5-oxo-5-[4-(59,62,63,64-tetrahydroxy-5,11,19,25,33,39,47,53-octaoxo-1,4,12,15,18,26,29,32,40,43,46,54-dodecazaheptacyclo[27.27.2.215,43.16,10.120,24.134,38.148,52]tetrahexaconta-6,8,10(64),20(63),21,23,34,36,38(62),48(59),49,51-dodecaen-3-yl)butylamino]pentanoyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]-5,5-dihydroxypentanoic acid

C108H149N17O28 — CID 160769562

About (4S)-4-[[(2S)-1,1-dihydroxy-6-[[(2S)-3-[4-[2-[2-[2-[2-[[(8S,9R,13R,14R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[[5-oxo-5-[4-(59,62,63,64-tetrahydroxy-5,11,19,25,33,39,47,53-octaoxo-1,4,12,15,18,26,29,32,40,43,46,54-dodecazaheptacyclo[27.27.2.215,43.16,10.120,24.134,38.148,52]tetrahexaconta-6,8,10(64),20(63),21,23,34,36,38(62),48(59),49,51-dodecaen-3-yl)butylamino]pentanoyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]-5,5-dihydroxypentanoic acid

(4S)-4-[[(2S)-1,1-dihydroxy-6-[[(2S)-3-[4-[2-[2-[2-[2-[[(8S,9R,13R,14R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[[5-oxo-5-[4-(59,62,63,64-tetrahydroxy-5,11,19,25,33,39,47,53-octaoxo-1,4,12,15,18,26,29,32,40,43,46,54-dodecazaheptacyclo[27.27.2.215,43.16,10.120,24.134,38.148,52]tetrahexaconta-6,8,10(64),20(63),21,23,34,36,38(62),48(59),49,51-dodecaen-3-yl)butylamino]pentanoyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]-5,5-dihydroxypentanoic acid (PubChem CID 160769562) has the molecular formula C108H149N17O28 and a molecular weight of 2133.47 g/mol. Its IUPAC name is (4S)-4-[[(2S)-1,1-dihydroxy-6-[[(2S)-3-[4-[2-[2-[2-[2-[[(8S,9R,13R,14R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[[5-oxo-5-[4-(59,62,63,64-tetrahydroxy-5,11,19,25,33,39,47,53-octaoxo-1,4,12,15,18,26,29,32,40,43,46,54-dodecazaheptacyclo[27.27.2.215,43.16,10.120,24.134,38.148,52]tetrahexaconta-6,8,10(64),20(63),21,23,34,36,38(62),48(59),49,51-dodecaen-3-yl)butylamino]pentanoyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]-5,5-dihydroxypentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-1,1-dihydroxy-6-[[(2S)-3-[4-[2-[2-[2-[2-[[(8S,9R,13R,14R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[[5-oxo-5-[4-(59,62,63,64-tetrahydroxy-5,11,19,25,33,39,47,53-octaoxo-1,4,12,15,18,26,29,32,40,43,46,54-dodecazaheptacyclo[27.27.2.215,43.16,10.120,24.134,38.148,52]tetrahexaconta-6,8,10(64),20(63),21,23,34,36,38(62),48(59),49,51-dodecaen-3-yl)butylamino]pentanoyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]-5,5-dihydroxypentanoic acid
• PubChem CID: 160769562
• Molecular Formula: C108H149N17O28
• Molecular Weight: 2133.47 g/mol
• Exact Mass: 2132.08
• IUPAC Name: (4S)-4-[[(2S)-1,1-dihydroxy-6-[[(2S)-3-[4-[2-[2-[2-[2-[[(8S,9R,13R,14R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[[5-oxo-5-[4-(59,62,63,64-tetrahydroxy-5,11,19,25,33,39,47,53-octaoxo-1,4,12,15,18,26,29,32,40,43,46,54-dodecazaheptacyclo[27.27.2.215,43.16,10.120,24.134,38.148,52]tetrahexaconta-6,8,10(64),20(63),21,23,34,36,38(62),48(59),49,51-dodecaen-3-yl)butylamino]pentanoyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]-5,5-dihydroxypentanoic acid
• SMILES: C[C@@]12CC[C@H]3c4ccc(OCCOCCOCCOCCOc5ccc(C[C@H](NC(=O)CCCC(=O)NCCCCC6CN7CCNC(=O)c8cccc(c8O)C(=O)NCCN8CCNC(=O)c9cccc(c9O)C(=O)NCCN(CCNC(=O)c9cccc(c9O)C(=O)NCCN(CCNC(=O)c9cccc(c9O)C(=O)N6)CC8)CC7)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(O)O)C(O)O)cc5)cc4CC[C@@H]3[C@H]1CC[C@H]2O
• InChI: InChI=1S/C108H149N17O28/c1-108-36-35-74-73-30-28-72(66-69(73)25-29-75(74)84(108)31-33-88(108)126)153-64-62-151-60-58-149-57-59-150-61-63-152-71-26-23-68(24-27-71)65-87(104(143)110-38-5-3-20-85(105(144)145)120-107(148)121-86(106(146)147)32-34-91(129)130)119-90(128)22-10-21-89(127)109-37-4-2-11-70-67-125-52-45-117-101(140)81-17-8-16-80(94(81)133)98(137)113-40-47-122-46-39-111-96(135)76-12-6-14-78(92(76)131)99(138)114-43-50-124(55-56-125)51-44-115-100(139)79-15-7-13-77(93(79)132)97(136)112-41-48-123(54-53-122)49-42-116-102(141)82-18-9-19-83(95(82)134)103(142)118-70/h6-9,12-19,23-24,26-28,30,66,70,74-75,84-88,105-106,126,131-134,144-147H,2-5,10-11,20-22,25,29,31-65,67H2,1H3,(H,109,127)(H,110,143)(H,111,135)(H,112,136)(H,113,137)(H,114,138)(H,115,139)(H,116,141)(H,117,140)(H,118,142)(H,119,128)(H,129,130)(H2,120,121,148)/t70?,74-,75-,84+,85-,86-,87-,88+,108+/m0/s1
• InChIKey: MDTPWNCHVKUKKX-UOMLOGNRSA-N
• XLogP: 1.78
• TPSA: 639.71 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 31
• Rotatable Bonds: 39
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2133.47
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-1,1-dihydroxy-6-[[(2S)-3-[4-[2-[2-[2-[2-[[(8S,9R,13R,14R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[[5-oxo-5-[4-(59,62,63,64-tetrahydroxy-5,11,19,25,33,39,47,53-octaoxo-1,4,12,15,18,26,29,32,40,43,46,54-dodecazaheptacyclo[27.27.2.215,43.16,10.120,24.134,38.148,52]tetrahexaconta-6,8,10(64),20(63),21,23,34,36,38(62),48(59),49,51-dodecaen-3-yl)butylamino]pentanoyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]-5,5-dihydroxypentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-1,1-dihydroxy-6-[[(2S)-3-[4-[2-[2-[2-[2-[[(8S,9R,13R,14R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[[5-oxo-5-[4-(59,62,63,64-tetrahydroxy-5,11,19,25,33,39,47,53-octaoxo-1,4,12,15,18,26,29,32,40,43,46,54-dodecazaheptacyclo[27.27.2.215,43.16,10.120,24.134,38.148,52]tetrahexaconta-6,8,10(64),20(63),21,23,34,36,38(62),48(59),49,51-dodecaen-3-yl)butylamino]pentanoyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]-5,5-dihydroxypentanoic acid (CID 160769562) is (4S)-4-[[(2S)-1,1-dihydroxy-6-[[(2S)-3-[4-[2-[2-[2-[2-[[(8S,9R,13R,14R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[[5-oxo-5-[4-(59,62,63,64-tetrahydroxy-5,11,19,25,33,39,47,53-octaoxo-1,4,12,15,18,26,29,32,40,43,46,54-dodecazaheptacyclo[27.27.2.215,43.16,10.120,24.134,38.148,52]tetrahexaconta-6,8,10(64),20(63),21,23,34,36,38(62),48(59),49,51-dodecaen-3-yl)butylamino]pentanoyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]-5,5-dihydroxypentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-1,1-dihydroxy-6-[[(2S)-3-[4-[2-[2-[2-[2-[[(8S,9R,13R,14R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[[5-oxo-5-[4-(59,62,63,64-tetrahydroxy-5,11,19,25,33,39,47,53-octaoxo-1,4,12,15,18,26,29,32,40,43,46,54-dodecazaheptacyclo[27.27.2.215,43.16,10.120,24.134,38.148,52]tetrahexaconta-6,8,10(64),20(63),21,23,34,36,38(62),48(59),49,51-dodecaen-3-yl)butylamino]pentanoyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]-5,5-dihydroxypentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-1,1-dihydroxy-6-[[(2S)-3-[4-[2-[2-[2-[2-[[(8S,9R,13R,14R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[[5-oxo-5-[4-(59,62,63,64-tetrahydroxy-5,11,19,25,33,39,47,53-octaoxo-1,4,12,15,18,26,29,32,40,43,46,54-dodecazaheptacyclo[27.27.2.215,43.16,10.120,24.134,38.148,52]tetrahexaconta-6,8,10(64),20(63),21,23,34,36,38(62),48(59),49,51-dodecaen-3-yl)butylamino]pentanoyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]-5,5-dihydroxypentanoic acid is C[C@@]12CC[C@H]3c4ccc(OCCOCCOCCOCCOc5ccc(C[C@H](NC(=O)CCCC(=O)NCCCCC6CN7CCNC(=O)c8cccc(c8O)C(=O)NCCN8CCNC(=O)c9cccc(c9O)C(=O)NCCN(CCNC(=O)c9cccc(c9O)C(=O)NCCN(CCNC(=O)c9cccc(c9O)C(=O)N6)CC8)CC7)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(O)O)C(O)O)cc5)cc4CC[C@@H]3[C@H]1CC[C@H]2O.

What is the InChIKey of (4S)-4-[[(2S)-1,1-dihydroxy-6-[[(2S)-3-[4-[2-[2-[2-[2-[[(8S,9R,13R,14R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[[5-oxo-5-[4-(59,62,63,64-tetrahydroxy-5,11,19,25,33,39,47,53-octaoxo-1,4,12,15,18,26,29,32,40,43,46,54-dodecazaheptacyclo[27.27.2.215,43.16,10.120,24.134,38.148,52]tetrahexaconta-6,8,10(64),20(63),21,23,34,36,38(62),48(59),49,51-dodecaen-3-yl)butylamino]pentanoyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]-5,5-dihydroxypentanoic acid?

The InChIKey is MDTPWNCHVKUKKX-UOMLOGNRSA-N. The full InChI is InChI=1S/C108H149N17O28/c1-108-36-35-74-73-30-28-72(66-69(73)25-29-75(74)84(108)31-33-88(108)126)153-64-62-151-60-58-149-57-59-150-61-63-152-71-26-23-68(24-27-71)65-87(104(143)110-38-5-3-20-85(105(144)145)120-107(148)121-86(106(146)147)32-34-91(129)130)119-90(128)22-10-21-89(127)109-37-4-2-11-70-67-125-52-45-117-101(140)81-17-8-16-80(94(81)133)98(137)113-40-47-122-46-39-111-96(135)76-12-6-14-78(92(76)131)99(138)114-43-50-124(55-56-125)51-44-115-100(139)79-15-7-13-77(93(79)132)97(136)112-41-48-123(54-53-122)49-42-116-102(141)82-18-9-19-83(95(82)134)103(142)118-70/h6-9,12-19,23-24,26-28,30,66,70,74-75,84-88,105-106,126,131-134,144-147H,2-5,10-11,20-22,25,29,31-65,67H2,1H3,(H,109,127)(H,110,143)(H,111,135)(H,112,136)(H,113,137)(H,114,138)(H,115,139)(H,116,141)(H,117,140)(H,118,142)(H,119,128)(H,129,130)(H2,120,121,148)/t70?,74-,75-,84+,85-,86-,87-,88+,108+/m0/s1.

What are the key properties of (4S)-4-[[(2S)-1,1-dihydroxy-6-[[(2S)-3-[4-[2-[2-[2-[2-[[(8S,9R,13R,14R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[[5-oxo-5-[4-(59,62,63,64-tetrahydroxy-5,11,19,25,33,39,47,53-octaoxo-1,4,12,15,18,26,29,32,40,43,46,54-dodecazaheptacyclo[27.27.2.215,43.16,10.120,24.134,38.148,52]tetrahexaconta-6,8,10(64),20(63),21,23,34,36,38(62),48(59),49,51-dodecaen-3-yl)butylamino]pentanoyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]-5,5-dihydroxypentanoic acid?

(4S)-4-[[(2S)-1,1-dihydroxy-6-[[(2S)-3-[4-[2-[2-[2-[2-[[(8S,9R,13R,14R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[[5-oxo-5-[4-(59,62,63,64-tetrahydroxy-5,11,19,25,33,39,47,53-octaoxo-1,4,12,15,18,26,29,32,40,43,46,54-dodecazaheptacyclo[27.27.2.215,43.16,10.120,24.134,38.148,52]tetrahexaconta-6,8,10(64),20(63),21,23,34,36,38(62),48(59),49,51-dodecaen-3-yl)butylamino]pentanoyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]-5,5-dihydroxypentanoic acid has a molecular weight of 2133.47 g/mol, XLogP of 1.78, 39 rotatable bonds, 23 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-1,1-dihydroxy-6-[[(2S)-3-[4-[2-[2-[2-[2-[[(8S,9R,13R,14R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[[5-oxo-5-[4-(59,62,63,64-tetrahydroxy-5,11,19,25,33,39,47,53-octaoxo-1,4,12,15,18,26,29,32,40,43,46,54-dodecazaheptacyclo[27.27.2.215,43.16,10.120,24.134,38.148,52]tetrahexaconta-6,8,10(64),20(63),21,23,34,36,38(62),48(59),49,51-dodecaen-3-yl)butylamino]pentanoyl]amino]propanoyl]amino]hexan-2-yl]carbamoylamino]-5,5-dihydroxypentanoic acid is sourced from PubChem (CID 160769562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).