(3R)-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6,14-tetrol

About (3R)-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6,14-tetrol

(3R)-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6,14-tetrol (PubChem CID 143863221) has the molecular formula C27H46O7 and a molecular weight of 482.66 g/mol. Its IUPAC name is (3R)-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6,14-tetrol.

Molecular Properties

Compound Name	(3R)-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6,14-tetrol
PubChem CID	143863221
Molecular Formula	C27H46O7
Molecular Weight	482.66 g/mol
Exact Mass	482.32
IUPAC Name	(3R)-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6,14-tetrol
SMILES	CC(C)(O)CCC(O)[C@](C)(O)C1CCC2(O)C3=CC(O)C4C[C@@H](O)C(O)CC4(C)C3CCC12C
InChI	InChI=1S/C27H46O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17-22,28-34H,6-11,13-14H2,1-5H3/t15?,17?,18?,19-,20?,21?,22?,24?,25?,26-,27?/m1/s1
InChIKey	ISOMCTRTHAJGHD-CXCMYCLISA-N
XLogP	1.65
TPSA	141.61 Å²
H-Bond Donors	7
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6,14-tetrol?

The IUPAC name of (3R)-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6,14-tetrol (CID 143863221) is (3R)-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6,14-tetrol.

What is the SMILES notation for (3R)-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6,14-tetrol?

The canonical SMILES for (3R)-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6,14-tetrol is CC(C)(O)CCC(O)[C@](C)(O)C1CCC2(O)C3=CC(O)C4C[C@@H](O)C(O)CC4(C)C3CCC12C.

What is the InChIKey of (3R)-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6,14-tetrol?

The InChIKey is ISOMCTRTHAJGHD-CXCMYCLISA-N. The full InChI is InChI=1S/C27H46O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17-22,28-34H,6-11,13-14H2,1-5H3/t15?,17?,18?,19-,20?,21?,22?,24?,25?,26-,27?/m1/s1.

What are the key properties of (3R)-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6,14-tetrol?

(3R)-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6,14-tetrol has a molecular weight of 482.66 g/mol, XLogP of 1.65, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,6,14-tetrol is sourced from PubChem (CID 143863221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).