(3S,9S,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

C54H90O22 — CID 174257784

About (3S,9S,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

(3S,9S,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one (PubChem CID 174257784) has the molecular formula C54H90O22 and a molecular weight of 1091.29 g/mol. Its IUPAC name is (3S,9S,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

• Compound Name: (3S,9S,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
• PubChem CID: 174257784
• Molecular Formula: C54H90O22
• Molecular Weight: 1091.29 g/mol
• Exact Mass: 1090.59
• IUPAC Name: (3S,9S,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
• SMILES: C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)C[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3C(=O)C=C4C(CC[C@H](O[C@@H]5O[C@H](CO)C[C@H](O)C5O)C4(C)C)[C@]3(C)CC[C@]12C
• InChI: InChI=1S/C54H90O22/c1-24(26-13-14-54(8)45-31(60)18-28-27(52(45,6)15-16-53(26,54)7)10-12-36(50(28,2)3)74-47-38(62)30(59)17-25(20-55)70-47)9-11-37(51(4,5)68)75-49-44(76-48-43(67)41(65)39(63)34(22-57)72-48)42(66)40(64)35(73-49)23-69-46-32(61)19-29(58)33(21-56)71-46/h18,24-27,29-30,32-49,55-59,61-68H,9-17,19-23H2,1-8H3/t24-,25+,26?,27?,29+,30+,32-,33-,34-,35-,36+,37-,38?,39-,40-,41+,42+,43-,44-,45?,46+,47+,48+,49+,52+,53-,54+/m1/s1
• InChIKey: GYRZQDZPHHMITK-OYFKGWHSSA-N
• XLogP: -0.97
• TPSA: 353.90 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.29
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (3S,9S,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?

The IUPAC name of (3S,9S,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one (CID 174257784) is (3S,9S,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one.

What is the SMILES notation for (3S,9S,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?

The canonical SMILES for (3S,9S,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one is C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)C[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3C(=O)C=C4C(CC[C@H](O[C@@H]5O[C@H](CO)C[C@H](O)C5O)C4(C)C)[C@]3(C)CC[C@]12C.

What is the InChIKey of (3S,9S,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?

The InChIKey is GYRZQDZPHHMITK-OYFKGWHSSA-N. The full InChI is InChI=1S/C54H90O22/c1-24(26-13-14-54(8)45-31(60)18-28-27(52(45,6)15-16-53(26,54)7)10-12-36(50(28,2)3)74-47-38(62)30(59)17-25(20-55)70-47)9-11-37(51(4,5)68)75-49-44(76-48-43(67)41(65)39(63)34(22-57)72-48)42(66)40(64)35(73-49)23-69-46-32(61)19-29(58)33(21-56)71-46/h18,24-27,29-30,32-49,55-59,61-68H,9-17,19-23H2,1-8H3/t24-,25+,26?,27?,29+,30+,32-,33-,34-,35-,36+,37-,38?,39-,40-,41+,42+,43-,44-,45?,46+,47+,48+,49+,52+,53-,54+/m1/s1.

What are the key properties of (3S,9S,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one?

(3S,9S,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 1091.29 g/mol, XLogP of -0.97, 17 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,13R,14S)-3-[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 174257784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).