[(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate

C30H50O5 — CID 162871024

IUPAC[(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate
SMILESCC(=O)OC(C)(C)[C@@H](C)CC[C@@H](C)[C@H]1CCC2C3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H50O5/c1-18(8-9-19(2)27(4,5)35-20(3)31)23-10-11-24-22-16-26(33)30(34)17-21(32)12-15-29(30,7)25(22)13-14-28(23,24)6/h18-19,21-25,32,34H,8-17H2,1-7H3/t18-,19+,21+,22?,23-,24?,25?,28-,29-,30+/m1/s1
InChIKeyWXTLVFKMKRQIHI-LTUSPCFKSA-N
MW490.73 g/mol
LogP5.69
Rot. Bonds6

About [(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate

[(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate (PubChem CID 162871024) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is [(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate.

Molecular Properties

Compound Name[(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate
PubChem CID162871024
Molecular FormulaC30H50O5
Molecular Weight490.73 g/mol
Exact Mass490.37
IUPAC Name[(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate
SMILESCC(=O)OC(C)(C)[C@@H](C)CC[C@@H](C)[C@H]1CCC2C3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H50O5/c1-18(8-9-19(2)27(4,5)35-20(3)31)23-10-11-24-22-16-26(33)30(34)17-21(32)12-15-29(30,7)25(22)13-14-28(23,24)6/h18-19,21-25,32,34H,8-17H2,1-7H3/t18-,19+,21+,22?,23-,24?,25?,28-,29-,30+/m1/s1
InChIKeyWXTLVFKMKRQIHI-LTUSPCFKSA-N
XLogP5.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate with MolForge

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Related Compounds

(3S,5R,10R,13R)-17-[(2R)-5,6-dimethylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 178022331
(3S,5R,10R,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 178022384
[(3S,6R)-2,3-dimethyl-6-[(3S,5R,6R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
CID 46861674
[(3S,6R)-2,3-dimethyl-6-[(5R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
CID 23426627
[(Z,5R)-5-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhex-3-enyl] acetate
CID 163071432
[(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 9496825
[(3S,5R,8R,9R,10R,13R,14R,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944566
(3R,5S,6Z,8S,9S,10R,13R,14S,17R)-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diol
CID 99600722
(3S,5R,6E,8R,9R,10R,13R,14R,17R)-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diol
CID 125030874
[(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 162858726
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 15488956
[(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
CID 163116283

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate?
The IUPAC name of [(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate (CID 162871024) is [(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate.
What is the SMILES notation for [(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate?
The canonical SMILES for [(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate is CC(=O)OC(C)(C)[C@@H](C)CC[C@@H](C)[C@H]1CCC2C3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate?
The InChIKey is WXTLVFKMKRQIHI-LTUSPCFKSA-N. The full InChI is InChI=1S/C30H50O5/c1-18(8-9-19(2)27(4,5)35-20(3)31)23-10-11-24-22-16-26(33)30(34)17-21(32)12-15-29(30,7)25(22)13-14-28(23,24)6/h18-19,21-25,32,34H,8-17H2,1-7H3/t18-,19+,21+,22?,23-,24?,25?,28-,29-,30+/m1/s1.
What are the key properties of [(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate?
[(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate has a molecular weight of 490.73 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate is sourced from PubChem (CID 162871024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).