(8R,9R,10S,13S,14R)-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]phenanthren-14-ol

C29H45NO3 — CID 67640146

IUPAC(8R,9R,10S,13S,14R)-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]phenanthren-14-ol
SMILESC[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(OCCN3CCCC3)(c3ccco3)CC[C@@]12O
InChIInChI=1S/C29H45NO3/c1-26-13-4-3-8-22(26)10-11-24-23(26)12-14-27(2)28(24,31)15-16-29(27,25-9-7-20-32-25)33-21-19-30-17-5-6-18-30/h7,9,20,22-24,31H,3-6,8,10-19,21H2,1-2H3/t22?,23-,24-,26+,27+,28-,29?/m1/s1
InChIKeyBXWCRYXOOVKIPF-WMDKWQKDSA-N
MW455.68 g/mol
LogP6.14
Rot. Bonds5

About (8R,9R,10S,13S,14R)-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]phenanthren-14-ol

(8R,9R,10S,13S,14R)-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]phenanthren-14-ol (PubChem CID 67640146) has the molecular formula C29H45NO3 and a molecular weight of 455.68 g/mol. Its IUPAC name is (8R,9R,10S,13S,14R)-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]phenanthren-14-ol.

Molecular Properties

Compound Name(8R,9R,10S,13S,14R)-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]phenanthren-14-ol
PubChem CID67640146
Molecular FormulaC29H45NO3
Molecular Weight455.68 g/mol
Exact Mass455.34
IUPAC Name(8R,9R,10S,13S,14R)-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]phenanthren-14-ol
SMILESC[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(OCCN3CCCC3)(c3ccco3)CC[C@@]12O
InChIInChI=1S/C29H45NO3/c1-26-13-4-3-8-22(26)10-11-24-23(26)12-14-27(2)28(24,31)15-16-29(27,25-9-7-20-32-25)33-21-19-30-17-5-6-18-30/h7,9,20,22-24,31H,3-6,8,10-19,21H2,1-2H3/t22?,23-,24-,26+,27+,28-,29?/m1/s1
InChIKeyBXWCRYXOOVKIPF-WMDKWQKDSA-N
XLogP6.14
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.68
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,9R,10S,13S,14R)-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]phenanthren-14-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14R)-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]phenanthren-14-ol?
The IUPAC name of (8R,9R,10S,13S,14R)-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]phenanthren-14-ol (CID 67640146) is (8R,9R,10S,13S,14R)-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]phenanthren-14-ol.
What is the SMILES notation for (8R,9R,10S,13S,14R)-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]phenanthren-14-ol?
The canonical SMILES for (8R,9R,10S,13S,14R)-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]phenanthren-14-ol is C[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@]2(C)C(OCCN3CCCC3)(c3ccco3)CC[C@@]12O.
What is the InChIKey of (8R,9R,10S,13S,14R)-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]phenanthren-14-ol?
The InChIKey is BXWCRYXOOVKIPF-WMDKWQKDSA-N. The full InChI is InChI=1S/C29H45NO3/c1-26-13-4-3-8-22(26)10-11-24-23(26)12-14-27(2)28(24,31)15-16-29(27,25-9-7-20-32-25)33-21-19-30-17-5-6-18-30/h7,9,20,22-24,31H,3-6,8,10-19,21H2,1-2H3/t22?,23-,24-,26+,27+,28-,29?/m1/s1.
What are the key properties of (8R,9R,10S,13S,14R)-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]phenanthren-14-ol?
(8R,9R,10S,13S,14R)-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]phenanthren-14-ol has a molecular weight of 455.68 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14R)-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]phenanthren-14-ol is sourced from PubChem (CID 67640146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).