(3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol

C29H48O3 — CID 56946686

IUPAC(3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol
SMILESC=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@@H](O)C1=C3[C@H](O)C[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H48O3/c1-16(2)17(3)8-9-18(4)21-14-25(32)27-26-20(10-12-29(21,27)7)28(6)13-11-23(30)19(5)22(28)15-24(26)31/h16-18,20-25,30-32H,5,8-15H2,1-4,6-7H3/t17-,18-,20+,21-,22+,23+,24-,25-,28-,29-/m1/s1
InChIKeyJHQYKZFATHVGSL-NPNUOYCZSA-N
MW444.70 g/mol
LogP5.89
Rot. Bonds5

About (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol

(3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol (PubChem CID 56946686) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol.

Molecular Properties

Compound Name(3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol
PubChem CID56946686
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol
SMILESC=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@@H](O)C1=C3[C@H](O)C[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H48O3/c1-16(2)17(3)8-9-18(4)21-14-25(32)27-26-20(10-12-29(21,27)7)28(6)13-11-23(30)19(5)22(28)15-24(26)31/h16-18,20-25,30-32H,5,8-15H2,1-4,6-7H3/t17-,18-,20+,21-,22+,23+,24-,25-,28-,29-/m1/s1
InChIKeyJHQYKZFATHVGSL-NPNUOYCZSA-N
XLogP5.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol?
The IUPAC name of (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol (CID 56946686) is (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol.
What is the SMILES notation for (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol?
The canonical SMILES for (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol is C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@@H](O)C1=C3[C@H](O)C[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol?
The InChIKey is JHQYKZFATHVGSL-NPNUOYCZSA-N. The full InChI is InChI=1S/C29H48O3/c1-16(2)17(3)8-9-18(4)21-14-25(32)27-26-20(10-12-29(21,27)7)28(6)13-11-23(30)19(5)22(28)15-24(26)31/h16-18,20-25,30-32H,5,8-15H2,1-4,6-7H3/t17-,18-,20+,21-,22+,23+,24-,25-,28-,29-/m1/s1.
What are the key properties of (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol?
(3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol has a molecular weight of 444.70 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7R,9R,10S,13R,15R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol is sourced from PubChem (CID 56946686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).