(3S,8R,9S,10R,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol

C29H43NO4 — CID 22865401

About (3S,8R,9S,10R,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol

(3S,8R,9S,10R,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol (PubChem CID 22865401) has the molecular formula C29H43NO4 and a molecular weight of 469.67 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
• PubChem CID: 22865401
• Molecular Formula: C29H43NO4
• Molecular Weight: 469.67 g/mol
• Exact Mass: 469.32
• IUPAC Name: (3S,8R,9S,10R,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
• SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OCCN5CCCC5)CC[C@@]43C)[C@@]1(O)CC[C@]2(O)c1ccco1
• InChI: InChI=1S/C29H43NO4/c1-26-11-9-22(33-19-17-30-15-3-4-16-30)20-21(26)7-8-24-23(26)10-12-27(2)28(24,31)13-14-29(27,32)25-6-5-18-34-25/h5-7,18,22-24,31-32H,3-4,8-17,19-20H2,1-2H3/t22-,23-,24+,26-,27-,28-,29-/m0/s1
• InChIKey: NMFZRWDSZRXLKC-QHCKMTAXSA-N
• XLogP: 5.03
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.67
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?

The IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol (CID 22865401) is (3S,8R,9S,10R,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol.

What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?

The canonical SMILES for (3S,8R,9S,10R,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OCCN5CCCC5)CC[C@@]43C)[C@@]1(O)CC[C@]2(O)c1ccco1.

What is the InChIKey of (3S,8R,9S,10R,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?

The InChIKey is NMFZRWDSZRXLKC-QHCKMTAXSA-N. The full InChI is InChI=1S/C29H43NO4/c1-26-11-9-22(33-19-17-30-15-3-4-16-30)20-21(26)7-8-24-23(26)10-12-27(2)28(24,31)13-14-29(27,32)25-6-5-18-34-25/h5-7,18,22-24,31-32H,3-4,8-17,19-20H2,1-2H3/t22-,23-,24+,26-,27-,28-,29-/m0/s1.

What are the key properties of (3S,8R,9S,10R,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?

(3S,8R,9S,10R,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol has a molecular weight of 469.67 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol is sourced from PubChem (CID 22865401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).