(3S,8S,9R,10R,12R,13R,14S,17S)-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-10,13-dimethyl-17-[1-(3-methylbutoxy)ethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol

C50H86O13 — CID 10653298

About (3S,8S,9R,10R,12R,13R,14S,17S)-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-10,13-dimethyl-17-[1-(3-methylbutoxy)ethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol

(3S,8S,9R,10R,12R,13R,14S,17S)-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-10,13-dimethyl-17-[1-(3-methylbutoxy)ethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol (PubChem CID 10653298) has the molecular formula C50H86O13 and a molecular weight of 895.22 g/mol. Its IUPAC name is (3S,8S,9R,10R,12R,13R,14S,17S)-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-10,13-dimethyl-17-[1-(3-methylbutoxy)ethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol.

Molecular Properties

• Compound Name: (3S,8S,9R,10R,12R,13R,14S,17S)-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-10,13-dimethyl-17-[1-(3-methylbutoxy)ethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol
• PubChem CID: 10653298
• Molecular Formula: C50H86O13
• Molecular Weight: 895.22 g/mol
• Exact Mass: 894.61
• IUPAC Name: (3S,8S,9R,10R,12R,13R,14S,17S)-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-10,13-dimethyl-17-[1-(3-methylbutoxy)ethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol
• SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](O)[C@@]5(C)[C@@]6(O)CC[C@@]5(O)C(C)OCCC(C)C)C4)C[C@@H]3C)C[C@@H]2C)C[C@H](C)[C@H]1O
• InChI: InChI=1S/C50H86O13/c1-27(2)14-19-60-31(6)48(54)17-18-50(56)47(48,8)40(51)26-39-46(7)15-13-33(23-32(46)12-16-49(39,50)55)61-34-20-29(4)43(37(24-34)57-9)62-35-21-30(5)44(38(25-35)58-10)63-36-22-28(3)41(52)45(59-11)42(36)53/h12,27-31,33-45,51-56H,13-26H2,1-11H3/t28-,29-,30-,31?,33-,34+,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,45-,46-,47+,48+,49-,50-/m0/s1
• InChIKey: SSWPTMPAXGGDQJ-OUVXTDLHSA-N
• XLogP: 5.26
• TPSA: 185.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	895.22
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9R,10R,12R,13R,14S,17S)-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-10,13-dimethyl-17-[1-(3-methylbutoxy)ethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol?

The IUPAC name of (3S,8S,9R,10R,12R,13R,14S,17S)-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-10,13-dimethyl-17-[1-(3-methylbutoxy)ethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol (CID 10653298) is (3S,8S,9R,10R,12R,13R,14S,17S)-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-10,13-dimethyl-17-[1-(3-methylbutoxy)ethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol.

What is the SMILES notation for (3S,8S,9R,10R,12R,13R,14S,17S)-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-10,13-dimethyl-17-[1-(3-methylbutoxy)ethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol?

The canonical SMILES for (3S,8S,9R,10R,12R,13R,14S,17S)-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-10,13-dimethyl-17-[1-(3-methylbutoxy)ethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol is CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@]6(O)[C@@H]5C[C@@H](O)[C@@]5(C)[C@@]6(O)CC[C@@]5(O)C(C)OCCC(C)C)C4)C[C@@H]3C)C[C@@H]2C)C[C@H](C)[C@H]1O.

What is the InChIKey of (3S,8S,9R,10R,12R,13R,14S,17S)-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-10,13-dimethyl-17-[1-(3-methylbutoxy)ethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol?

The InChIKey is SSWPTMPAXGGDQJ-OUVXTDLHSA-N. The full InChI is InChI=1S/C50H86O13/c1-27(2)14-19-60-31(6)48(54)17-18-50(56)47(48,8)40(51)26-39-46(7)15-13-33(23-32(46)12-16-49(39,50)55)61-34-20-29(4)43(37(24-34)57-9)62-35-21-30(5)44(38(25-35)58-10)63-36-22-28(3)41(52)45(59-11)42(36)53/h12,27-31,33-45,51-56H,13-26H2,1-11H3/t28-,29-,30-,31?,33-,34+,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,45-,46-,47+,48+,49-,50-/m0/s1.

What are the key properties of (3S,8S,9R,10R,12R,13R,14S,17S)-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-10,13-dimethyl-17-[1-(3-methylbutoxy)ethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol?

(3S,8S,9R,10R,12R,13R,14S,17S)-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-10,13-dimethyl-17-[1-(3-methylbutoxy)ethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol has a molecular weight of 895.22 g/mol, XLogP of 5.26, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9R,10R,12R,13R,14S,17S)-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-10,13-dimethyl-17-[1-(3-methylbutoxy)ethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol is sourced from PubChem (CID 10653298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).