(2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-diol

C31H48O3 — CID 3011625

IUPAC(2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
SMILESC=C(CC[C@@H](C)[C@H]1C[C@H](OC)c2c3c(cc(C)c21)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIInChI=1S/C31H48O3/c1-17(2)18(3)10-11-19(4)22-15-25(34-9)28-21-12-13-26-30(6,7)29(33)24(32)16-31(26,8)23(21)14-20(5)27(22)28/h14,17,19,22,24-26,29,32-33H,3,10-13,15-16H2,1-2,4-9H3/t19-,22-,24-,25+,26+,29+,31-/m1/s1
InChIKeyBXCRKUNRRNCNNC-WEKIXPIHSA-N
MW468.72 g/mol
LogP6.77
Rot. Bonds6

About (2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-diol

(2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-diol (PubChem CID 3011625) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is (2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-diol.

Molecular Properties

Compound Name(2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
PubChem CID3011625
Molecular FormulaC31H48O3
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Name(2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
SMILESC=C(CC[C@@H](C)[C@H]1C[C@H](OC)c2c3c(cc(C)c21)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIInChI=1S/C31H48O3/c1-17(2)18(3)10-11-19(4)22-15-25(34-9)28-21-12-13-26-30(6,7)29(33)24(32)16-31(26,8)23(21)14-20(5)27(22)28/h14,17,19,22,24-26,29,32-33H,3,10-13,15-16H2,1-2,4-9H3/t19-,22-,24-,25+,26+,29+,31-/m1/s1
InChIKeyBXCRKUNRRNCNNC-WEKIXPIHSA-N
XLogP6.77
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-diol?
The IUPAC name of (2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-diol (CID 3011625) is (2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-diol.
What is the SMILES notation for (2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-diol?
The canonical SMILES for (2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-diol is C=C(CC[C@@H](C)[C@H]1C[C@H](OC)c2c3c(cc(C)c21)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C.
What is the InChIKey of (2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-diol?
The InChIKey is BXCRKUNRRNCNNC-WEKIXPIHSA-N. The full InChI is InChI=1S/C31H48O3/c1-17(2)18(3)10-11-19(4)22-15-25(34-9)28-21-12-13-26-30(6,7)29(33)24(32)16-31(26,8)23(21)14-20(5)27(22)28/h14,17,19,22,24-26,29,32-33H,3,10-13,15-16H2,1-2,4-9H3/t19-,22-,24-,25+,26+,29+,31-/m1/s1.
What are the key properties of (2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-diol?
(2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-diol has a molecular weight of 468.72 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R,10S,15S,17R)-15-methoxy-4,4,10,12-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3-diol is sourced from PubChem (CID 3011625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).