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

C33H56O3 — CID 54317072

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

(1S,2R,3R,9S,10R,13R,14R,17R)-2-(6-hydroxyhexyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol (PubChem CID 54317072) has the molecular formula C33H56O3 and a molecular weight of 500.81 g/mol. Its IUPAC name is (1S,2R,3R,9S,10R,13R,14R,17R)-2-(6-hydroxyhexyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol.

Molecular Properties

• Compound Name: (1S,2R,3R,9S,10R,13R,14R,17R)-2-(6-hydroxyhexyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
• PubChem CID: 54317072
• Molecular Formula: C33H56O3
• Molecular Weight: 500.81 g/mol
• Exact Mass: 500.42
• IUPAC Name: (1S,2R,3R,9S,10R,13R,14R,17R)-2-(6-hydroxyhexyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)[C@@H](CCCCCCO)[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C33H56O3/c1-22(2)11-10-12-23(3)27-16-17-28-25-15-14-24-21-30(35)26(13-8-6-7-9-20-34)31(36)33(24,5)29(25)18-19-32(27,28)4/h14-15,22-23,26-31,34-36H,6-13,16-21H2,1-5H3/t23-,26-,27-,28+,29+,30-,31+,32-,33+/m1/s1
• InChIKey: SOYZESANAJORPS-HDGMAESCSA-N
• XLogP: 7.45
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.81
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2R,3R,9S,10R,13R,14R,17R)-2-(6-hydroxyhexyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol (CID 54317072) is (1S,2R,3R,9S,10R,13R,14R,17R)-2-(6-hydroxyhexyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol.

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

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

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

The InChIKey is SOYZESANAJORPS-HDGMAESCSA-N. The full InChI is InChI=1S/C33H56O3/c1-22(2)11-10-12-23(3)27-16-17-28-25-15-14-24-21-30(35)26(13-8-6-7-9-20-34)31(36)33(24,5)29(25)18-19-32(27,28)4/h14-15,22-23,26-31,34-36H,6-13,16-21H2,1-5H3/t23-,26-,27-,28+,29+,30-,31+,32-,33+/m1/s1.

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

(1S,2R,3R,9S,10R,13R,14R,17R)-2-(6-hydroxyhexyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol has a molecular weight of 500.81 g/mol, XLogP of 7.45, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,9S,10R,13R,14R,17R)-2-(6-hydroxyhexyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol is sourced from PubChem (CID 54317072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).