4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

C23H30O5 — CID 57363650

IUPAC4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2C(O)C[C@]2(C)C(C3COC(=O)C3)CC[C@@]12O
InChIInChI=1S/C23H30O5/c1-22-11-19(24)21-16-5-4-15(27-2)9-13(16)3-6-18(21)23(22,26)8-7-17(22)14-10-20(25)28-12-14/h4-5,9,14,17-19,21,24,26H,3,6-8,10-12H2,1-2H3/t14?,17?,18-,19?,21-,22-,23-/m1/s1
InChIKeySSHFCBKXXAGKEJ-YRCHSAAWSA-N
MW386.49 g/mol
LogP2.82
Rot. Bonds2

About 4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (PubChem CID 57363650) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.

Molecular Properties

Compound Name4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
PubChem CID57363650
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2C(O)C[C@]2(C)C(C3COC(=O)C3)CC[C@@]12O
InChIInChI=1S/C23H30O5/c1-22-11-19(24)21-16-5-4-15(27-2)9-13(16)3-6-18(21)23(22,26)8-7-17(22)14-10-20(25)28-12-14/h4-5,9,14,17-19,21,24,26H,3,6-8,10-12H2,1-2H3/t14?,17?,18-,19?,21-,22-,23-/m1/s1
InChIKeySSHFCBKXXAGKEJ-YRCHSAAWSA-N
XLogP2.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one with MolForge

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Related Compounds

(8S,9R,13S,14S)-11-(hydroxymethyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142660210
(17S)-17-ethynyl-3-methoxy-11,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 23766330
(17R)-17-ethynyl-3-methoxy-11,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 2825545
(1R,2S,5S,6R,9S,12S)-5-hydroxy-16-methoxy-5,9-dimethylpentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-trien-8-one
CID 10594293
(8S,9S,11S,13S,14S,17R)-17-ethynyl-3,11-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 162950243
(2R,11S,14S)-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trien-15-ol
CID 10066244
(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
methyl 3-[(8R,9S,13S,14S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate
CID 100993843
(8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 44631144
(8R,9S,13S,14S)-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
CID 57350340
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253

Frequently Asked Questions

What is the IUPAC name of 4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The IUPAC name of 4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (CID 57363650) is 4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.
What is the SMILES notation for 4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The canonical SMILES for 4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is COc1ccc2c(c1)CC[C@@H]1[C@@H]2C(O)C[C@]2(C)C(C3COC(=O)C3)CC[C@@]12O.
What is the InChIKey of 4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The InChIKey is SSHFCBKXXAGKEJ-YRCHSAAWSA-N. The full InChI is InChI=1S/C23H30O5/c1-22-11-19(24)21-16-5-4-15(27-2)9-13(16)3-6-18(21)23(22,26)8-7-17(22)14-10-20(25)28-12-14/h4-5,9,14,17-19,21,24,26H,3,6-8,10-12H2,1-2H3/t14?,17?,18-,19?,21-,22-,23-/m1/s1.
What are the key properties of 4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one has a molecular weight of 386.49 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is sourced from PubChem (CID 57363650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).