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

C30H48O8 — CID 171935433

IUPAC[(2S,3R,10R,13R,14S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC2C(=O)C=C3C(CC[C@]4(C)C([C@@](C)(O)[C@H](O)C[C@@H](C)C(C)(C)O)CC[C@@]34O)[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C30H48O8/c1-16(26(3,4)35)12-25(34)29(7,36)24-9-11-30(37)19-13-21(32)20-14-23(38-17(2)31)22(33)15-27(20,5)18(19)8-10-28(24,30)6/h13,16,18,20,22-25,33-37H,8-12,14-15H2,1-7H3/t16-,18?,20?,22+,23-,24?,25-,27-,28-,29-,30-/m1/s1
InChIKeyCVJYYQQNQIKRIR-PWQBKTQLSA-N
MW536.71 g/mol
LogP2.67
Rot. Bonds6

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

[(2S,3R,10R,13R,14S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 171935433) has the molecular formula C30H48O8 and a molecular weight of 536.71 g/mol. Its IUPAC name is [(2S,3R,10R,13R,14S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,10R,13R,14S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID171935433
Molecular FormulaC30H48O8
Molecular Weight536.71 g/mol
Exact Mass536.33
IUPAC Name[(2S,3R,10R,13R,14S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC2C(=O)C=C3C(CC[C@]4(C)C([C@@](C)(O)[C@H](O)C[C@@H](C)C(C)(C)O)CC[C@@]34O)[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C30H48O8/c1-16(26(3,4)35)12-25(34)29(7,36)24-9-11-30(37)19-13-21(32)20-14-23(38-17(2)31)22(33)15-27(20,5)18(19)8-10-28(24,30)6/h13,16,18,20,22-25,33-37H,8-12,14-15H2,1-7H3/t16-,18?,20?,22+,23-,24?,25-,27-,28-,29-,30-/m1/s1
InChIKeyCVJYYQQNQIKRIR-PWQBKTQLSA-N
XLogP2.67
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.71
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-4-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 152756033
(2R,3S,5S,9S,10S,13S,14R,17R)-17-[(2S,3S,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 154831714
(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,5R,6R)-2,3,7-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 154496963
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R,6S)-2,3,7-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 163086677
(2R,3S,5R,9R,10R,11S,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 15839571
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5S)-2,3-dihydroxy-5-[(1S)-1-hydroxyethyl]-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 163029404
[(6R)-5,6-dihydroxy-2-methyl-6-[(9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
CID 57373435
[(5R,6R)-5,6-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
CID 11049642
(2S,3R,5S,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 124903812
[(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-4-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 152756032
(2S,3S,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 51690439
(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 10457883

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,10R,13R,14S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(2S,3R,10R,13R,14S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 171935433) is [(2S,3R,10R,13R,14S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(2S,3R,10R,13R,14S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(2S,3R,10R,13R,14S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC2C(=O)C=C3C(CC[C@]4(C)C([C@@](C)(O)[C@H](O)C[C@@H](C)C(C)(C)O)CC[C@@]34O)[C@@]2(C)C[C@@H]1O.
What is the InChIKey of [(2S,3R,10R,13R,14S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is CVJYYQQNQIKRIR-PWQBKTQLSA-N. The full InChI is InChI=1S/C30H48O8/c1-16(26(3,4)35)12-25(34)29(7,36)24-9-11-30(37)19-13-21(32)20-14-23(38-17(2)31)22(33)15-27(20,5)18(19)8-10-28(24,30)6/h13,16,18,20,22-25,33-37H,8-12,14-15H2,1-7H3/t16-,18?,20?,22+,23-,24?,25-,27-,28-,29-,30-/m1/s1.
What are the key properties of [(2S,3R,10R,13R,14S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(2S,3R,10R,13R,14S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 536.71 g/mol, XLogP of 2.67, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,10R,13R,14S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 171935433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).