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

C40H44O8 — CID 20747198

IUPAC[(8S,9S,10R,13S,14S,17R)-17-[2-(9H-fluoren-9-ylmethoxycarbonyloxy)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)COC(=O)OCC2c3ccccc3-c3ccccc32)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C40H44O8/c1-4-9-35(44)48-40(19-17-32-30-15-14-24-20-25(41)16-18-38(24,2)36(30)33(42)21-39(32,40)3)34(43)23-47-37(45)46-22-31-28-12-7-5-10-26(28)27-11-6-8-13-29(27)31/h5-8,10-13,16,18,20,30-33,36,42H,4,9,14-15,17,19,21-23H2,1-3H3/t30-,32-,33?,36+,38-,39-,40-/m0/s1
InChIKeyDHAGEGUOLCKJBM-MVNDBJJGSA-N
MW652.78 g/mol
LogP6.88
Rot. Bonds8

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

[(8S,9S,10R,13S,14S,17R)-17-[2-(9H-fluoren-9-ylmethoxycarbonyloxy)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 20747198) has the molecular formula C40H44O8 and a molecular weight of 652.78 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-17-[2-(9H-fluoren-9-ylmethoxycarbonyloxy)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17R)-17-[2-(9H-fluoren-9-ylmethoxycarbonyloxy)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
PubChem CID20747198
Molecular FormulaC40H44O8
Molecular Weight652.78 g/mol
Exact Mass652.30
IUPAC Name[(8S,9S,10R,13S,14S,17R)-17-[2-(9H-fluoren-9-ylmethoxycarbonyloxy)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)COC(=O)OCC2c3ccccc3-c3ccccc32)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C40H44O8/c1-4-9-35(44)48-40(19-17-32-30-15-14-24-20-25(41)16-18-38(24,2)36(30)33(42)21-39(32,40)3)34(43)23-47-37(45)46-22-31-28-12-7-5-10-26(28)27-11-6-8-13-29(27)31/h5-8,10-13,16,18,20,30-33,36,42H,4,9,14-15,17,19,21-23H2,1-3H3/t30-,32-,33?,36+,38-,39-,40-/m0/s1
InChIKeyDHAGEGUOLCKJBM-MVNDBJJGSA-N
XLogP6.88
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(8S,9S,10R,13S,14S,17R)-17-[2-(9H-fluoren-9-ylmethoxycarbonyloxy)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate 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
[(8S,9S,10R,13S,14S,17R)-17-(2-chloro-2-hydroxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22805321
[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
[(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
[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
[(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] 2-phenylacetate
CID 15292945
[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-[(dihydroxyamino)oxymethyl]benzoate
CID 89141262
(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 69053799
[(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate
CID 89100852
[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
(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
[(8S,9S,10R,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 20747184

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-[2-(9H-fluoren-9-ylmethoxycarbonyloxy)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate?
The IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-[2-(9H-fluoren-9-ylmethoxycarbonyloxy)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate (CID 20747198) is [(8S,9S,10R,13S,14S,17R)-17-[2-(9H-fluoren-9-ylmethoxycarbonyloxy)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-17-[2-(9H-fluoren-9-ylmethoxycarbonyloxy)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-17-[2-(9H-fluoren-9-ylmethoxycarbonyloxy)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate is CCCC(=O)O[C@]1(C(=O)COC(=O)OCC2c3ccccc3-c3ccccc32)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 [(8S,9S,10R,13S,14S,17R)-17-[2-(9H-fluoren-9-ylmethoxycarbonyloxy)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate?
The InChIKey is DHAGEGUOLCKJBM-MVNDBJJGSA-N. The full InChI is InChI=1S/C40H44O8/c1-4-9-35(44)48-40(19-17-32-30-15-14-24-20-25(41)16-18-38(24,2)36(30)33(42)21-39(32,40)3)34(43)23-47-37(45)46-22-31-28-12-7-5-10-26(28)27-11-6-8-13-29(27)31/h5-8,10-13,16,18,20,30-33,36,42H,4,9,14-15,17,19,21-23H2,1-3H3/t30-,32-,33?,36+,38-,39-,40-/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-17-[2-(9H-fluoren-9-ylmethoxycarbonyloxy)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate?
[(8S,9S,10R,13S,14S,17R)-17-[2-(9H-fluoren-9-ylmethoxycarbonyloxy)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 652.78 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-17-[2-(9H-fluoren-9-ylmethoxycarbonyloxy)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate is sourced from PubChem (CID 20747198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).