[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-(pyrene-1-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate

C59H58O7 — CID 102447095

About [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-(pyrene-1-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate

[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-(pyrene-1-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate (PubChem CID 102447095) has the molecular formula C59H58O7 and a molecular weight of 879.11 g/mol. Its IUPAC name is [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-(pyrene-1-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-(pyrene-1-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate
• PubChem CID: 102447095
• Molecular Formula: C59H58O7
• Molecular Weight: 879.11 g/mol
• Exact Mass: 878.42
• IUPAC Name: [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-(pyrene-1-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)c5ccc6ccc7cccc8ccc5c6c78)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccc4ccc5cccc6ccc3c4c56)[C@]12C
• InChI: InChI=1S/C59H58O7/c1-32(11-26-50(61)64-4)45-24-25-46-55-47(31-49(59(45,46)3)66-57(63)44-23-19-38-15-13-34-8-6-10-36-17-21-42(44)54(38)52(34)36)58(2)28-27-40(29-39(58)30-48(55)60)65-56(62)43-22-18-37-14-12-33-7-5-9-35-16-20-41(43)53(37)51(33)35/h5-10,12-23,32,39-40,45-49,55,60H,11,24-31H2,1-4H3/t32-,39+,40-,45-,46+,47+,48-,49+,55+,58+,59-/m1/s1
• InChIKey: SDPSKFZSHYYRBT-ALGWTZSISA-N
• XLogP: 13.06
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.11
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-(pyrene-1-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate?

The IUPAC name of [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-(pyrene-1-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate (CID 102447095) is [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-(pyrene-1-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate.

What is the SMILES notation for [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-(pyrene-1-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate?

The canonical SMILES for [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-(pyrene-1-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)c5ccc6ccc7cccc8ccc5c6c78)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccc4ccc5cccc6ccc3c4c56)[C@]12C.

What is the InChIKey of [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-(pyrene-1-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate?

The InChIKey is SDPSKFZSHYYRBT-ALGWTZSISA-N. The full InChI is InChI=1S/C59H58O7/c1-32(11-26-50(61)64-4)45-24-25-46-55-47(31-49(59(45,46)3)66-57(63)44-23-19-38-15-13-34-8-6-10-36-17-21-42(44)54(38)52(34)36)58(2)28-27-40(29-39(58)30-48(55)60)65-56(62)43-22-18-37-14-12-33-7-5-9-35-16-20-41(43)53(37)51(33)35/h5-10,12-23,32,39-40,45-49,55,60H,11,24-31H2,1-4H3/t32-,39+,40-,45-,46+,47+,48-,49+,55+,58+,59-/m1/s1.

What are the key properties of [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-(pyrene-1-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate?

[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-(pyrene-1-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate has a molecular weight of 879.11 g/mol, XLogP of 13.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-(pyrene-1-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate is sourced from PubChem (CID 102447095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).