(2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol

C30H50O6 — CID 10696940

IUPAC(2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
SMILESCC(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@]4(C)C3=C[C@H](O)[C@]12C
InChIInChI=1S/C30H50O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h9,14,17-18,21-25,31-36H,8,10-13,15-16H2,1-7H3/t17-,18+,21+,22-,23+,24-,25-,28+,29-,30-/m0/s1
InChIKeyLLGNEUSXABUCAV-YTOKZNHUSA-N
MW506.72 g/mol
LogP3.33
Rot. Bonds6

About (2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol

(2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol (PubChem CID 10696940) has the molecular formula C30H50O6 and a molecular weight of 506.72 g/mol. Its IUPAC name is (2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol.

Molecular Properties

Compound Name(2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
PubChem CID10696940
Molecular FormulaC30H50O6
Molecular Weight506.72 g/mol
Exact Mass506.36
IUPAC Name(2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
SMILESCC(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@]4(C)C3=C[C@H](O)[C@]12C
InChIInChI=1S/C30H50O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h9,14,17-18,21-25,31-36H,8,10-13,15-16H2,1-7H3/t17-,18+,21+,22-,23+,24-,25-,28+,29-,30-/m0/s1
InChIKeyLLGNEUSXABUCAV-YTOKZNHUSA-N
XLogP3.33
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 53.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?
The IUPAC name of (2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol (CID 10696940) is (2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol.
What is the SMILES notation for (2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?
The canonical SMILES for (2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol is CC(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@]4(C)C3=C[C@H](O)[C@]12C.
What is the InChIKey of (2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?
The InChIKey is LLGNEUSXABUCAV-YTOKZNHUSA-N. The full InChI is InChI=1S/C30H50O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h9,14,17-18,21-25,31-36H,8,10-13,15-16H2,1-7H3/t17-,18+,21+,22-,23+,24-,25-,28+,29-,30-/m0/s1.
What are the key properties of (2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol?
(2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol has a molecular weight of 506.72 g/mol, XLogP of 3.33, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol is sourced from PubChem (CID 10696940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).