2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

C27H42O6 — CID 74379743

IUPAC2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)(O)CCC(O)C(C)(O)C1CCC2(C)C1=CCC1C2=CC(=O)C2CC(O)C(O)CC21C
InChIInChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)17-8-11-25(3)15(17)6-7-16-18(25)12-20(28)19-13-21(29)22(30)14-26(16,19)4/h6,12,16-17,19,21-23,29-33H,7-11,13-14H2,1-5H3
InChIKeyDSUMGVHMUUADBM-UHFFFAOYSA-N
MW462.63 g/mol
LogP2.66
Rot. Bonds5

About 2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (PubChem CID 74379743) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is 2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
PubChem CID74379743
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)(O)CCC(O)C(C)(O)C1CCC2(C)C1=CCC1C2=CC(=O)C2CC(O)C(O)CC21C
InChIInChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)17-8-11-25(3)15(17)6-7-16-18(25)12-20(28)19-13-21(29)22(30)14-26(16,19)4/h6,12,16-17,19,21-23,29-33H,7-11,13-14H2,1-5H3
InChIKeyDSUMGVHMUUADBM-UHFFFAOYSA-N
XLogP2.66
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of 2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (CID 74379743) is 2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for 2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for 2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is CC(C)(O)CCC(O)C(C)(O)C1CCC2(C)C1=CCC1C2=CC(=O)C2CC(O)C(O)CC21C.
What is the InChIKey of 2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is DSUMGVHMUUADBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)17-8-11-25(3)15(17)6-7-16-18(25)12-20(28)19-13-21(29)22(30)14-26(16,19)4/h6,12,16-17,19,21-23,29-33H,7-11,13-14H2,1-5H3.
What are the key properties of 2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 462.63 g/mol, XLogP of 2.66, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 74379743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).