(2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

C27H42O5 — CID 102194248

IUPAC(2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)C4CC[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C27H42O5/c1-16(2)12-19(29)13-17(3)20-8-9-26(31)23-14-22(30)21-7-6-18(28)15-25(21,5)27(23,32)11-10-24(20,26)4/h14,16-18,20-21,28,31-32H,6-13,15H2,1-5H3/t17-,18-,20-,21?,24-,25+,26-,27-/m1/s1
InChIKeyMKDKXDOYZUQBOR-VQUVFVMKSA-N
MW446.63 g/mol
LogP3.98
Rot. Bonds5

About (2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

(2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (PubChem CID 102194248) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is (2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
PubChem CID102194248
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name(2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)C4CC[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C27H42O5/c1-16(2)12-19(29)13-17(3)20-8-9-26(31)23-14-22(30)21-7-6-18(28)15-25(21,5)27(23,32)11-10-24(20,26)4/h14,16-18,20-21,28,31-32H,6-13,15H2,1-5H3/t17-,18-,20-,21?,24-,25+,26-,27-/m1/s1
InChIKeyMKDKXDOYZUQBOR-VQUVFVMKSA-N
XLogP3.98
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

3,9,14-trihydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 78134661
(3S,5S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 71615072
(2S,3R,5R,9S,10S,13R,14S)-2,3,9,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 22298198
(3R,5S,9R,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 102157537
(3S,5R,9R,10R,13R,17R)-3,14-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 3082501
4,4,10,13,14-pentamethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163023217
(4aS,6S,8aR)-4a-hydroxy-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxoheptan-2-yl]-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 102135968
(3S,5S,9S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethyl-4-oxoheptan-2-yl]-3,9-dihydroxy-10,13-dimethyl-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 71615259
(3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-4-oxopentan-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 24814304
(2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one
CID 163022078
(1S,2R,6S,9S,10S,13R,14R)-1,6,10,14-tetramethyl-9-[(2S)-6-methyl-4-oxoheptan-2-yl]-17,20-dioxapentacyclo[14.2.2.02,14.05,13.06,10]icos-4-en-18-one
CID 102524488
(1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one
CID 10380343

Frequently Asked Questions

What is the IUPAC name of (2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (CID 102194248) is (2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is CC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)C4CC[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C.
What is the InChIKey of (2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is MKDKXDOYZUQBOR-VQUVFVMKSA-N. The full InChI is InChI=1S/C27H42O5/c1-16(2)12-19(29)13-17(3)20-8-9-26(31)23-14-22(30)21-7-6-18(28)15-25(21,5)27(23,32)11-10-24(20,26)4/h14,16-18,20-21,28,31-32H,6-13,15H2,1-5H3/t17-,18-,20-,21?,24-,25+,26-,27-/m1/s1.
What are the key properties of (2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
(2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 446.63 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,9S,10S,13R,14S,17R)-2,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 102194248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).