(3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-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-6,8,15,16-tetrol

C33H58O10 — CID 23426630

About (3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-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-6,8,15,16-tetrol

(3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-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-6,8,15,16-tetrol (PubChem CID 23426630) has the molecular formula C33H58O10 and a molecular weight of 614.82 g/mol. Its IUPAC name is (3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-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-6,8,15,16-tetrol.

Molecular Properties

• Compound Name: (3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-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-6,8,15,16-tetrol
• PubChem CID: 23426630
• Molecular Formula: C33H58O10
• Molecular Weight: 614.82 g/mol
• Exact Mass: 614.40
• IUPAC Name: (3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-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-6,8,15,16-tetrol
• SMILES: COC1C(O[C@H]2CC[C@@]3(C)C(C2)[C@@H](O)C[C@]2(O)C3CC[C@@]3(C)C2C(O)[C@H](O)[C@@H]3[C@H](C)CCC[C@H](C)CO)OCC(O)C1O
• InChI: InChI=1S/C33H58O10/c1-17(15-34)7-6-8-18(2)24-26(38)27(39)29-32(24,4)12-10-23-31(3)11-9-19(13-20(31)21(35)14-33(23,29)40)43-30-28(41-5)25(37)22(36)16-42-30/h17-30,34-40H,6-16H2,1-5H3/t17-,18+,19-,20?,21-,22?,23?,24-,25?,26+,27?,28?,29?,30?,31-,32+,33-/m0/s1
• InChIKey: JHJRYPKMVKBQKP-FPUYCZOHSA-N
• XLogP: 1.59
• TPSA: 169.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.82
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-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-6,8,15,16-tetrol?

The IUPAC name of (3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-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-6,8,15,16-tetrol (CID 23426630) is (3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-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-6,8,15,16-tetrol.

What is the SMILES notation for (3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-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-6,8,15,16-tetrol?

The canonical SMILES for (3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-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-6,8,15,16-tetrol is COC1C(O[C@H]2CC[C@@]3(C)C(C2)[C@@H](O)C[C@]2(O)C3CC[C@@]3(C)C2C(O)[C@H](O)[C@@H]3[C@H](C)CCC[C@H](C)CO)OCC(O)C1O.

What is the InChIKey of (3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-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-6,8,15,16-tetrol?

The InChIKey is JHJRYPKMVKBQKP-FPUYCZOHSA-N. The full InChI is InChI=1S/C33H58O10/c1-17(15-34)7-6-8-18(2)24-26(38)27(39)29-32(24,4)12-10-23-31(3)11-9-19(13-20(31)21(35)14-33(23,29)40)43-30-28(41-5)25(37)22(36)16-42-30/h17-30,34-40H,6-16H2,1-5H3/t17-,18+,19-,20?,21-,22?,23?,24-,25?,26+,27?,28?,29?,30?,31-,32+,33-/m0/s1.

What are the key properties of (3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-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-6,8,15,16-tetrol?

(3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-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-6,8,15,16-tetrol has a molecular weight of 614.82 g/mol, XLogP of 1.59, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-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-6,8,15,16-tetrol is sourced from PubChem (CID 23426630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).