(3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-17-[(2S)-1-[(2S,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

C45H70O18 — CID 162988444

About (3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-17-[(2S)-1-[(2S,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

(3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-17-[(2S)-1-[(2S,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (PubChem CID 162988444) has the molecular formula C45H70O18 and a molecular weight of 899.04 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-17-[(2S)-1-[(2S,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-17-[(2S)-1-[(2S,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
• PubChem CID: 162988444
• Molecular Formula: C45H70O18
• Molecular Weight: 899.04 g/mol
• Exact Mass: 898.46
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-17-[(2S)-1-[(2S,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
• SMILES: C[C@@H]1C[C@@H](C(=O)[C@@H](C)[C@H]2C(=O)C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]1O
• InChI: InChI=1S/C45H70O18/c1-17-13-27(60-40(17)56)30(48)18(2)29-26(47)15-25-23-8-7-21-14-22(9-11-44(21,5)24(23)10-12-45(25,29)6)59-43-39(63-42-36(54)34(52)32(50)20(4)58-42)37(55)38(28(16-46)61-43)62-41-35(53)33(51)31(49)19(3)57-41/h7,17-20,22-25,27-29,31-43,46,49-56H,8-16H2,1-6H3/t17-,18+,19+,20+,22+,23-,24+,25+,27+,28-,29+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40-,41+,42+,43-,44+,45+/m1/s1
• InChIKey: YQEUQSJBTRPIAC-BASBAOOJSA-N
• XLogP: -0.42
• TPSA: 280.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.04
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-17-[(2S)-1-[(2S,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?

The IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-17-[(2S)-1-[(2S,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (CID 162988444) is (3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-17-[(2S)-1-[(2S,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.

What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-17-[(2S)-1-[(2S,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?

The canonical SMILES for (3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-17-[(2S)-1-[(2S,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is C[C@@H]1C[C@@H](C(=O)[C@@H](C)[C@H]2C(=O)C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]1O.

What is the InChIKey of (3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-17-[(2S)-1-[(2S,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?

The InChIKey is YQEUQSJBTRPIAC-BASBAOOJSA-N. The full InChI is InChI=1S/C45H70O18/c1-17-13-27(60-40(17)56)30(48)18(2)29-26(47)15-25-23-8-7-21-14-22(9-11-44(21,5)24(23)10-12-45(25,29)6)59-43-39(63-42-36(54)34(52)32(50)20(4)58-42)37(55)38(28(16-46)61-43)62-41-35(53)33(51)31(49)19(3)57-41/h7,17-20,22-25,27-29,31-43,46,49-56H,8-16H2,1-6H3/t17-,18+,19+,20+,22+,23-,24+,25+,27+,28-,29+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40-,41+,42+,43-,44+,45+/m1/s1.

What are the key properties of (3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-17-[(2S)-1-[(2S,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?

(3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-17-[(2S)-1-[(2S,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 899.04 g/mol, XLogP of -0.42, 10 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-17-[(2S)-1-[(2S,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 162988444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).