[(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate

C60H96O28 — CID 101191029

About [(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate

[(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate (PubChem CID 101191029) has the molecular formula C60H96O28 and a molecular weight of 1265.40 g/mol. Its IUPAC name is [(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate
• PubChem CID: 101191029
• Molecular Formula: C60H96O28
• Molecular Weight: 1265.40 g/mol
• Exact Mass: 1264.61
• IUPAC Name: [(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate
• SMILES: CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]3O)[C@](C)(COC(C)=O)[C@@H]2CC4)O1
• InChI: InChI=1S/C60H96O28/c1-9-29(64)31-18-24(2)60(88-31)17-16-58(7)28-10-11-35-56(5,27(28)12-15-59(58,60)8)14-13-36(57(35,6)23-79-26(4)63)84-52-46(75)44(73)40(69)34(83-52)22-78-54-49(38(67)30(65)21-77-54)86-55-50(87-51-45(74)42(71)37(66)25(3)80-51)48(41(70)33(20-62)82-55)85-53-47(76)43(72)39(68)32(19-61)81-53/h24-25,30-55,61-62,65-76H,9-23H2,1-8H3/t24-,25+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,45-,46-,47-,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-,58+,59+,60+/m1/s1
• InChIKey: MVWAXUNYPUAEMM-DNWOIVNPSA-N
• XLogP: -3.05
• TPSA: 428.12 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.40
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate?

The IUPAC name of [(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate (CID 101191029) is [(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate.

What is the SMILES notation for [(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate?

The canonical SMILES for [(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate is CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]3O)[C@](C)(COC(C)=O)[C@@H]2CC4)O1.

What is the InChIKey of [(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate?

The InChIKey is MVWAXUNYPUAEMM-DNWOIVNPSA-N. The full InChI is InChI=1S/C60H96O28/c1-9-29(64)31-18-24(2)60(88-31)17-16-58(7)28-10-11-35-56(5,27(28)12-15-59(58,60)8)14-13-36(57(35,6)23-79-26(4)63)84-52-46(75)44(73)40(69)34(83-52)22-78-54-49(38(67)30(65)21-77-54)86-55-50(87-51-45(74)42(71)37(66)25(3)80-51)48(41(70)33(20-62)82-55)85-53-47(76)43(72)39(68)32(19-61)81-53/h24-25,30-55,61-62,65-76H,9-23H2,1-8H3/t24-,25+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,45-,46-,47-,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-,58+,59+,60+/m1/s1.

What are the key properties of [(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate?

[(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate has a molecular weight of 1265.40 g/mol, XLogP of -3.05, 17 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate is sourced from PubChem (CID 101191029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).