[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate

C29H39NO6 — CID 155269178

IUPAC[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate
SMILESC[C@]12CCC(OC(=O)N3CCC(O)C3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C29H39NO6/c1-27-11-7-21(36-26(33)30-14-10-20(31)16-30)15-19(27)4-5-24-23(27)8-12-28(2)22(9-13-29(24,28)34)18-3-6-25(32)35-17-18/h3,6,15,17,20-24,31,34H,4-5,7-14,16H2,1-2H3/t20?,21?,22-,23+,24-,27+,28-,29+/m1/s1
InChIKeyHLSAMGAXPSNGDJ-JWHULQIUSA-N
MW497.63 g/mol
LogP4.37
Rot. Bonds2

About [(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate

[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate (PubChem CID 155269178) has the molecular formula C29H39NO6 and a molecular weight of 497.63 g/mol. Its IUPAC name is [(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate
PubChem CID155269178
Molecular FormulaC29H39NO6
Molecular Weight497.63 g/mol
Exact Mass497.28
IUPAC Name[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate
SMILESC[C@]12CCC(OC(=O)N3CCC(O)C3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C29H39NO6/c1-27-11-7-21(36-26(33)30-14-10-20(31)16-30)15-19(27)4-5-24-23(27)8-12-28(2)22(9-13-29(24,28)34)18-3-6-25(32)35-17-18/h3,6,15,17,20-24,31,34H,4-5,7-14,16H2,1-2H3/t20?,21?,22-,23+,24-,27+,28-,29+/m1/s1
InChIKeyHLSAMGAXPSNGDJ-JWHULQIUSA-N
XLogP4.37
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of [(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate (CID 155269178) is [(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for [(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for [(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate is C[C@]12CCC(OC(=O)N3CCC(O)C3)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.
What is the InChIKey of [(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is HLSAMGAXPSNGDJ-JWHULQIUSA-N. The full InChI is InChI=1S/C29H39NO6/c1-27-11-7-21(36-26(33)30-14-10-20(31)16-30)15-19(27)4-5-24-23(27)8-12-28(2)22(9-13-29(24,28)34)18-3-6-25(32)35-17-18/h3,6,15,17,20-24,31,34H,4-5,7-14,16H2,1-2H3/t20?,21?,22-,23+,24-,27+,28-,29+/m1/s1.
What are the key properties of [(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate?
[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 497.63 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 155269178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).