[(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate

C28H40O7 — CID 23622613

IUPAC[(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)CC)C[C@@]21C
InChIInChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-29)13-11-20-19-9-8-17-14-18(30)10-12-26(17,3)25(19)21(15-27(20,28)4)34-23(32)6-2/h14,19-21,25,29H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1
InChIKeyVHEAYQGSAAMHAZ-AYVLZSQQSA-N
MW488.62 g/mol
LogP4.09
Rot. Bonds7

About [(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate

[(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 23622613) has the molecular formula C28H40O7 and a molecular weight of 488.62 g/mol. Its IUPAC name is [(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate.

Molecular Properties

Compound Name[(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
PubChem CID23622613
Molecular FormulaC28H40O7
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC Name[(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)CC)C[C@@]21C
InChIInChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-29)13-11-20-19-9-8-17-14-18(30)10-12-26(17,3)25(19)21(15-27(20,28)4)34-23(32)6-2/h14,19-21,25,29H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1
InChIKeyVHEAYQGSAAMHAZ-AYVLZSQQSA-N
XLogP4.09
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate with MolForge

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Related Compounds

[(8R,9R,10R,11R,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 124918581
[(8S,9S,10S,11R,13R,14R,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 24867297
[(8R,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-propanoyloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 12940546
[11-hydroxy-10,13-dimethyl-3-oxo-17-(2-sulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22044411
[2-[(8S,9S,10R,11R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 22817467
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-oxaldehydoyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 88818587
2-[(8S,9S,10R,11S,13S,14S,17R)-17-butanoyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 22799445
[(8S,9S,10R,11S,13S,14R,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7566354
[(8S,9R,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate
CID 126455596
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 12881379
[(17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 143936692
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-[2-(2-methylsulfanylacetyl)oxyacetyl]-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 15926786

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate?
The IUPAC name of [(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate (CID 23622613) is [(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate.
What is the SMILES notation for [(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate?
The canonical SMILES for [(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate is CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)CC)C[C@@]21C.
What is the InChIKey of [(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate?
The InChIKey is VHEAYQGSAAMHAZ-AYVLZSQQSA-N. The full InChI is InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-29)13-11-20-19-9-8-17-14-18(30)10-12-26(17,3)25(19)21(15-27(20,28)4)34-23(32)6-2/h14,19-21,25,29H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1.
What are the key properties of [(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate?
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 488.62 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate is sourced from PubChem (CID 23622613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).