[2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate

C28H39NO6 — CID 170739752

IUPAC[2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate
SMILESCO[C@]1(C(=O)COC(=O)[C@@H]2CCCN2)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C28H39NO6/c1-16-12-20-19-8-7-17-13-18(30)9-10-26(17,2)24(19)22(31)14-27(20,3)28(16,34-4)23(32)15-35-25(33)21-6-5-11-29-21/h9-10,13,16,19-22,24,29,31H,5-8,11-12,14-15H2,1-4H3/t16-,19+,20+,21+,22?,24?,26+,27+,28+/m1/s1
InChIKeyCIMHGMFGIZGMNW-QSAKNMFESA-N
MW485.62 g/mol
LogP2.76
Rot. Bonds5

About [2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate

[2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 170739752) has the molecular formula C28H39NO6 and a molecular weight of 485.62 g/mol. Its IUPAC name is [2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID170739752
Molecular FormulaC28H39NO6
Molecular Weight485.62 g/mol
Exact Mass485.28
IUPAC Name[2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate
SMILESCO[C@]1(C(=O)COC(=O)[C@@H]2CCCN2)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C28H39NO6/c1-16-12-20-19-8-7-17-13-18(30)9-10-26(17,2)24(19)22(31)14-27(20,3)28(16,34-4)23(32)15-35-25(33)21-6-5-11-29-21/h9-10,13,16,19-22,24,29,31H,5-8,11-12,14-15H2,1-4H3/t16-,19+,20+,21+,22?,24?,26+,27+,28+/m1/s1
InChIKeyCIMHGMFGIZGMNW-QSAKNMFESA-N
XLogP2.76
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate with MolForge

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Related Compounds

[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70503996
[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-17-methoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22815660
[2-[(10R,13S,16R,17R)-11-acetyloxy-17-hydroperoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 135638944
[2-oxo-2-[(10R,13S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 157499837
[2-[(8S,9S,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51358329
[2-[(8R,9R,10S,11S,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11865456
[2-[(8S,9R,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129009900
[2-[(1S,2S,4S,8R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 58187829
[2-oxo-2-[(10R,11S,13S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylpropanoate
CID 24965328
[2-[(8R,9R,10R,11S,13S,14R,16R,17R)-16-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125036563
propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 158298728
[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate
CID 13190196

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate (CID 170739752) is [2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate is CO[C@]1(C(=O)COC(=O)[C@@H]2CCCN2)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C.
What is the InChIKey of [2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is CIMHGMFGIZGMNW-QSAKNMFESA-N. The full InChI is InChI=1S/C28H39NO6/c1-16-12-20-19-8-7-17-13-18(30)9-10-26(17,2)24(19)22(31)14-27(20,3)28(16,34-4)23(32)15-35-25(33)21-6-5-11-29-21/h9-10,13,16,19-22,24,29,31H,5-8,11-12,14-15H2,1-4H3/t16-,19+,20+,21+,22?,24?,26+,27+,28+/m1/s1.
What are the key properties of [2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate?
[2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 485.62 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,10R,11S,13S,14S,16R,17R)-11-hydroxy-17-methoxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 170739752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).