(7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C34H56O2 — CID 25009045

IUPAC(7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@@H](CCC[C@@H]1CC2=C(C=CC(=C2)O)C3C1C4CC[C@@H]([C@]4(CC3)C)O)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C34H56O2/c1-23(2)9-6-10-24(3)11-7-12-25(4)13-8-14-26-21-27-22-28(35)15-16-29(27)30-19-20-34(5)31(33(26)30)17-18-32(34)36/h15-16,22-26,30-33,35-36H,6-14,17-21H2,1-5H3/t24-,25-,26-,30?,31?,32+,33?,34+/m1/s1
InChIKeyKGBNWZKPVRGBBX-KFGGLNDXSA-N
MW496.80 g/mol
LogP11.50
Rot. Bonds12

About (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 25009045) has the molecular formula C34H56O2 and a molecular weight of 496.80 g/mol. Its IUPAC name is (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID25009045
Molecular FormulaC34H56O2
Molecular Weight496.80 g/mol
Exact Mass496.43
IUPAC Name(7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@@H](CCC[C@@H]1CC2=C(C=CC(=C2)O)C3C1C4CC[C@@H]([C@]4(CC3)C)O)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C34H56O2/c1-23(2)9-6-10-24(3)11-7-12-25(4)13-8-14-26-21-27-22-28(35)15-16-29(27)30-19-20-34(5)31(33(26)30)17-18-32(34)36/h15-16,22-26,30-33,35-36H,6-14,17-21H2,1-5H3/t24-,25-,26-,30?,31?,32+,33?,34+/m1/s1
InChIKeyKGBNWZKPVRGBBX-KFGGLNDXSA-N
XLogP11.50
TPSA40.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity660

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.80
LogP ≤ 511.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 25009045) is (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@@H](CCC[C@@H]1CC2=C(C=CC(=C2)O)C3C1C4CC[C@@H]([C@]4(CC3)C)O)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is KGBNWZKPVRGBBX-KFGGLNDXSA-N. The full InChI is InChI=1S/C34H56O2/c1-23(2)9-6-10-24(3)11-7-12-25(4)13-8-14-26-21-27-22-28(35)15-16-29(27)30-19-20-34(5)31(33(26)30)17-18-32(34)36/h15-16,22-26,30-33,35-36H,6-14,17-21H2,1-5H3/t24-,25-,26-,30?,31?,32+,33?,34+/m1/s1.
What are the key properties of (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 496.80 g/mol, XLogP of 11.50, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 25009045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).