(8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol

C33H58O11 — CID 102156079

About (8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol

(8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol (PubChem CID 102156079) has the molecular formula C33H58O11 and a molecular weight of 630.82 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol.

Molecular Properties

• Compound Name: (8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol
• PubChem CID: 102156079
• Molecular Formula: C33H58O11
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.40
• IUPAC Name: (8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol
• SMILES: CO[C@H]1[C@H](OC2CC[C@@]3(C)C(C2)C(O)C(O)[C@@]2(O)[C@@H]4C(O)C(O)[C@H]([C@H](C)CCCC(C)CO)[C@@]4(C)CC[C@@H]23)OC[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C33H58O11/c1-16(14-34)7-6-8-17(2)22-25(38)26(39)28-32(22,4)12-10-21-31(3)11-9-18(13-19(31)23(36)29(40)33(21,28)41)44-30-27(42-5)24(37)20(35)15-43-30/h16-30,34-41H,6-15H2,1-5H3/t16?,17-,18?,19?,20-,21-,22+,23?,24+,25?,26?,27-,28-,29?,30+,31+,32-,33+/m1/s1
• InChIKey: LPFKAQONERVMRK-ZOGROHQJSA-N
• XLogP: 0.56
• TPSA: 189.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.82
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol?

The IUPAC name of (8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol (CID 102156079) is (8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol.

What is the SMILES notation for (8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol?

The canonical SMILES for (8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol is CO[C@H]1[C@H](OC2CC[C@@]3(C)C(C2)C(O)C(O)[C@@]2(O)[C@@H]4C(O)C(O)[C@H]([C@H](C)CCCC(C)CO)[C@@]4(C)CC[C@@H]23)OC[C@@H](O)[C@@H]1O.

What is the InChIKey of (8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol?

The InChIKey is LPFKAQONERVMRK-ZOGROHQJSA-N. The full InChI is InChI=1S/C33H58O11/c1-16(14-34)7-6-8-17(2)22-25(38)26(39)28-32(22,4)12-10-21-31(3)11-9-18(13-19(31)23(36)29(40)33(21,28)41)44-30-27(42-5)24(37)20(35)15-43-30/h16-30,34-41H,6-15H2,1-5H3/t16?,17-,18?,19?,20-,21-,22+,23?,24+,25?,26?,27-,28-,29?,30+,31+,32-,33+/m1/s1.

What are the key properties of (8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol?

(8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol has a molecular weight of 630.82 g/mol, XLogP of 0.56, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol is sourced from PubChem (CID 102156079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).