(1R,3R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,2,3-triol

C28H44O3 — CID 57225755

About (1R,3R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,2,3-triol

(1R,3R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,2,3-triol (PubChem CID 57225755) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is (1R,3R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,2,3-triol.

Molecular Properties

• Compound Name: (1R,3R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,2,3-triol
• PubChem CID: 57225755
• Molecular Formula: C28H44O3
• Molecular Weight: 428.66 g/mol
• Exact Mass: 428.33
• IUPAC Name: (1R,3R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,2,3-triol
• SMILES: CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)C(O)[C@H](O)[C@@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)21-11-12-22-20-10-9-19-15-24(29)25(30)26(31)28(19,6)23(20)13-14-27(21,22)5/h7-10,16-18,21-26,29-31H,11-15H2,1-6H3/t17-,18+,21+,22-,23+,24+,25?,26-,27+,28+/m0/s1
• InChIKey: JRJDEUDWPXNQFJ-HTMLSWGJSA-N
• XLogP: 5.27
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.66
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,2,3-triol?

The IUPAC name of (1R,3R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,2,3-triol (CID 57225755) is (1R,3R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,2,3-triol.

What is the SMILES notation for (1R,3R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,2,3-triol?

The canonical SMILES for (1R,3R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,2,3-triol is CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)C(O)[C@H](O)[C@@]4(C)[C@@H]3CC[C@]12C.

What is the InChIKey of (1R,3R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,2,3-triol?

The InChIKey is JRJDEUDWPXNQFJ-HTMLSWGJSA-N. The full InChI is InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)21-11-12-22-20-10-9-19-15-24(29)25(30)26(31)28(19,6)23(20)13-14-27(21,22)5/h7-10,16-18,21-26,29-31H,11-15H2,1-6H3/t17-,18+,21+,22-,23+,24+,25?,26-,27+,28+/m0/s1.

What are the key properties of (1R,3R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,2,3-triol?

(1R,3R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,2,3-triol has a molecular weight of 428.66 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,2,3-triol is sourced from PubChem (CID 57225755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).