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

C42H64O14 — CID 146160304

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

3-[(9R,13R,14S)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-propan-2-yl-2,3-dihydropyran-4-one (PubChem CID 146160304) has the molecular formula C42H64O14 and a molecular weight of 792.96 g/mol. Its IUPAC name is 3-[(9R,13R,14S)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-propan-2-yl-2,3-dihydropyran-4-one.

Molecular Properties

• Compound Name: 3-[(9R,13R,14S)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-propan-2-yl-2,3-dihydropyran-4-one
• PubChem CID: 146160304
• Molecular Formula: C42H64O14
• Molecular Weight: 792.96 g/mol
• Exact Mass: 792.43
• IUPAC Name: 3-[(9R,13R,14S)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-propan-2-yl-2,3-dihydropyran-4-one
• SMILES: CC(C)C1=CC(=O)C(C2C(O)C[C@@]3(C)C4CC=C5C(CCC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)CO1
• InChI: InChI=1S/C42H64O14/c1-18(2)25-13-23(44)20(17-52-25)30-24(45)14-40(6)27-11-9-21-22(42(27,8)28(46)15-41(30,40)7)10-12-29(39(21,4)5)55-38-36(34(50)32(48)26(16-43)54-38)56-37-35(51)33(49)31(47)19(3)53-37/h9,13,18-20,22,24,26-27,29-38,43,45,47-51H,10-12,14-17H2,1-8H3/t19?,20?,22?,24?,26?,27?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,40-,41+,42-/m0/s1
• InChIKey: MAYQDZDTHYUKAP-GMAYDCSESA-N
• XLogP: 1.53
• TPSA: 221.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.96
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(9R,13R,14S)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-propan-2-yl-2,3-dihydropyran-4-one (CID 146160304) is 3-[(9R,13R,14S)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-propan-2-yl-2,3-dihydropyran-4-one.

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

The canonical SMILES for 3-[(9R,13R,14S)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-propan-2-yl-2,3-dihydropyran-4-one is CC(C)C1=CC(=O)C(C2C(O)C[C@@]3(C)C4CC=C5C(CCC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)CO1.

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

The InChIKey is MAYQDZDTHYUKAP-GMAYDCSESA-N. The full InChI is InChI=1S/C42H64O14/c1-18(2)25-13-23(44)20(17-52-25)30-24(45)14-40(6)27-11-9-21-22(42(27,8)28(46)15-41(30,40)7)10-12-29(39(21,4)5)55-38-36(34(50)32(48)26(16-43)54-38)56-37-35(51)33(49)31(47)19(3)53-37/h9,13,18-20,22,24,26-27,29-38,43,45,47-51H,10-12,14-17H2,1-8H3/t19?,20?,22?,24?,26?,27?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,40-,41+,42-/m0/s1.

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

3-[(9R,13R,14S)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-propan-2-yl-2,3-dihydropyran-4-one has a molecular weight of 792.96 g/mol, XLogP of 1.53, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9R,13R,14S)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-propan-2-yl-2,3-dihydropyran-4-one is sourced from PubChem (CID 146160304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).