(3S,5S,8R,9S,10S,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol

C29H45NO4 — CID 67640432

About (3S,5S,8R,9S,10S,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol

(3S,5S,8R,9S,10S,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol (PubChem CID 67640432) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,10S,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
• PubChem CID: 67640432
• Molecular Formula: C29H45NO4
• Molecular Weight: 471.68 g/mol
• Exact Mass: 471.33
• IUPAC Name: (3S,5S,8R,9S,10S,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
• SMILES: C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](OCCN3CCCC3)(c3ccco3)CC[C@]12O
• InChI: InChI=1S/C29H45NO4/c1-26-11-9-22(31)20-21(26)7-8-24-23(26)10-12-27(2)28(24,32)13-14-29(27,25-6-5-18-33-25)34-19-17-30-15-3-4-16-30/h5-6,18,21-24,31-32H,3-4,7-17,19-20H2,1-2H3/t21-,22-,23-,24+,26-,27-,28-,29-/m0/s1
• InChIKey: PFTFESAMXJFKDH-ZLNNHCFXSA-N
• XLogP: 5.11
• 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	471.68
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol?

The IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol (CID 67640432) is (3S,5S,8R,9S,10S,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol.

What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol?

The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](OCCN3CCCC3)(c3ccco3)CC[C@]12O.

What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol?

The InChIKey is PFTFESAMXJFKDH-ZLNNHCFXSA-N. The full InChI is InChI=1S/C29H45NO4/c1-26-11-9-22(31)20-21(26)7-8-24-23(26)10-12-27(2)28(24,32)13-14-29(27,25-6-5-18-33-25)34-19-17-30-15-3-4-16-30/h5-6,18,21-24,31-32H,3-4,7-17,19-20H2,1-2H3/t21-,22-,23-,24+,26-,27-,28-,29-/m0/s1.

What are the key properties of (3S,5S,8R,9S,10S,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol?

(3S,5S,8R,9S,10S,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol has a molecular weight of 471.68 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,10S,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol is sourced from PubChem (CID 67640432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).