methyl (4R)-4-[(3S,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(7-hydroxynaphthalen-2-yl)oxycarbonyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C47H54O10 — CID 10747796

About methyl (4R)-4-[(3S,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(7-hydroxynaphthalen-2-yl)oxycarbonyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3S,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(7-hydroxynaphthalen-2-yl)oxycarbonyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 10747796) has the molecular formula C47H54O10 and a molecular weight of 778.94 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(7-hydroxynaphthalen-2-yl)oxycarbonyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3S,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(7-hydroxynaphthalen-2-yl)oxycarbonyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 10747796
• Molecular Formula: C47H54O10
• Molecular Weight: 778.94 g/mol
• Exact Mass: 778.37
• IUPAC Name: methyl (4R)-4-[(3S,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(7-hydroxynaphthalen-2-yl)oxycarbonyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](OC(=O)Oc5ccc6ccc(O)cc6c5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)Oc3ccc4ccc(O)cc4c3)[C@]12C
• InChI: InChI=1S/C47H54O10/c1-27(5-18-43(50)53-4)39-16-17-40-38-15-10-32-25-37(56-44(51)54-35-13-8-28-6-11-33(48)21-30(28)23-35)19-20-46(32,2)41(38)26-42(47(39,40)3)57-45(52)55-36-14-9-29-7-12-34(49)22-31(29)24-36/h6-9,11-14,21-24,27,32,37-42,48-49H,5,10,15-20,25-26H2,1-4H3/t27-,32?,37+,38+,39-,40+,41+,42+,46+,47-/m1/s1
• InChIKey: RQDAPICZTPHXJB-DTHVMONSSA-N
• XLogP: 10.73
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.94
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3S,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(7-hydroxynaphthalen-2-yl)oxycarbonyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl (4R)-4-[(3S,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(7-hydroxynaphthalen-2-yl)oxycarbonyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 10747796) is methyl (4R)-4-[(3S,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(7-hydroxynaphthalen-2-yl)oxycarbonyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl (4R)-4-[(3S,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(7-hydroxynaphthalen-2-yl)oxycarbonyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl (4R)-4-[(3S,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(7-hydroxynaphthalen-2-yl)oxycarbonyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](OC(=O)Oc5ccc6ccc(O)cc6c5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)Oc3ccc4ccc(O)cc4c3)[C@]12C.

What is the InChIKey of methyl (4R)-4-[(3S,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(7-hydroxynaphthalen-2-yl)oxycarbonyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is RQDAPICZTPHXJB-DTHVMONSSA-N. The full InChI is InChI=1S/C47H54O10/c1-27(5-18-43(50)53-4)39-16-17-40-38-15-10-32-25-37(56-44(51)54-35-13-8-28-6-11-33(48)21-30(28)23-35)19-20-46(32,2)41(38)26-42(47(39,40)3)57-45(52)55-36-14-9-29-7-12-34(49)22-31(29)24-36/h6-9,11-14,21-24,27,32,37-42,48-49H,5,10,15-20,25-26H2,1-4H3/t27-,32?,37+,38+,39-,40+,41+,42+,46+,47-/m1/s1.

What are the key properties of methyl (4R)-4-[(3S,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(7-hydroxynaphthalen-2-yl)oxycarbonyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

methyl (4R)-4-[(3S,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(7-hydroxynaphthalen-2-yl)oxycarbonyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 778.94 g/mol, XLogP of 10.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3S,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[(7-hydroxynaphthalen-2-yl)oxycarbonyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 10747796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).