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

C30H40O8 — CID 22813974

IUPAC[2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate
SMILESCCCCOC(=O)O[C@]1(C(=O)COC(=O)C2CC2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C30H40O8/c1-4-5-14-36-27(35)38-30(24(33)17-37-26(34)18-6-7-18)13-11-22-21-9-8-19-15-20(31)10-12-28(19,2)25(21)23(32)16-29(22,30)3/h10,12,15,18,21-23,25,32H,4-9,11,13-14,16-17H2,1-3H3/t21-,22-,23?,25+,28-,29-,30-/m0/s1
InChIKeyFJCKZDFWUUBYSH-CHRSVJCBSA-N
MW528.64 g/mol
LogP4.48
Rot. Bonds8

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

[2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate (PubChem CID 22813974) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is [2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate
PubChem CID22813974
Molecular FormulaC30H40O8
Molecular Weight528.64 g/mol
Exact Mass528.27
IUPAC Name[2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate
SMILESCCCCOC(=O)O[C@]1(C(=O)COC(=O)C2CC2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C30H40O8/c1-4-5-14-36-27(35)38-30(24(33)17-37-26(34)18-6-7-18)13-11-22-21-9-8-19-15-20(31)10-12-28(19,2)25(21)23(32)16-29(22,30)3/h10,12,15,18,21-23,25,32H,4-9,11,13-14,16-17H2,1-3H3/t21-,22-,23?,25+,28-,29-,30-/m0/s1
InChIKeyFJCKZDFWUUBYSH-CHRSVJCBSA-N
XLogP4.48
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

[2-[(8S,9S,10R,11R,13S,14S,17S)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 57309595
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-nitrooxypropyl carbonate
CID 59801852
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-(2-methylpropoxycarbonyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70583628
[2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-pentoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 22813655
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trideuterioacetate
CID 169445818
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22813958
[(10R,11S,13S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] cyclopropanecarboxylate
CID 56652047
[2-[(8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 126968833
(17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 121323590
[2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 22814047
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-3-oxo-11-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 155929110
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 66579012

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate?
The IUPAC name of [2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate (CID 22813974) is [2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate?
The canonical SMILES for [2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate is CCCCOC(=O)O[C@]1(C(=O)COC(=O)C2CC2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C.
What is the InChIKey of [2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate?
The InChIKey is FJCKZDFWUUBYSH-CHRSVJCBSA-N. The full InChI is InChI=1S/C30H40O8/c1-4-5-14-36-27(35)38-30(24(33)17-37-26(34)18-6-7-18)13-11-22-21-9-8-19-15-20(31)10-12-28(19,2)25(21)23(32)16-29(22,30)3/h10,12,15,18,21-23,25,32H,4-9,11,13-14,16-17H2,1-3H3/t21-,22-,23?,25+,28-,29-,30-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate?
[2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate has a molecular weight of 528.64 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate is sourced from PubChem (CID 22813974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).