(7R,9S,10S,13R,14R)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C27H46O3 — CID 53477903

IUPAC(7R,9S,10S,13R,14R)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)CCCC(C)C1CC[C@@H]2C3C(O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(O)[C@]12C
InChIInChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17?,18?,20?,21-,22+,23?,24?,25?,26+,27-/m1/s1
InChIKeyHHVQPBXBALLUDF-VDKFAGTCSA-N
MW418.66 g/mol
LogP5.62
Rot. Bonds5

About (7R,9S,10S,13R,14R)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(7R,9S,10S,13R,14R)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 53477903) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is (7R,9S,10S,13R,14R)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,9S,10S,13R,14R)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID53477903
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name(7R,9S,10S,13R,14R)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)CCCC(C)C1CC[C@@H]2C3C(O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(O)[C@]12C
InChIInChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17?,18?,20?,21-,22+,23?,24?,25?,26+,27-/m1/s1
InChIKeyHHVQPBXBALLUDF-VDKFAGTCSA-N
XLogP5.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (7R,9S,10S,13R,14R)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,9S,10S,13R,14R)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,9S,10S,13R,14R)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 53477903) is (7R,9S,10S,13R,14R)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,9S,10S,13R,14R)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,9S,10S,13R,14R)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CC(C)CCCC(C)C1CC[C@@H]2C3C(O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(O)[C@]12C.
What is the InChIKey of (7R,9S,10S,13R,14R)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HHVQPBXBALLUDF-VDKFAGTCSA-N. The full InChI is InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17?,18?,20?,21-,22+,23?,24?,25?,26+,27-/m1/s1.
What are the key properties of (7R,9S,10S,13R,14R)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(7R,9S,10S,13R,14R)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 418.66 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S,10S,13R,14R)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 53477903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).