(3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol

C35H54N2O4 — CID 67639896

IUPAC(3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OCCN5CCCC5)CC[C@@]43C)[C@@]1(O)CC[C@@]2(OCCN1CCCC1)c1ccoc1
InChIInChI=1S/C35H54N2O4/c1-32-12-9-29(40-23-20-36-16-3-4-17-36)25-27(32)7-8-31-30(32)10-13-33(2)34(31,38)14-15-35(33,28-11-22-39-26-28)41-24-21-37-18-5-6-19-37/h11,22,25-26,29-31,38H,3-10,12-21,23-24H2,1-2H3/t29-,30-,31+,32-,33-,34-,35+/m0/s1
InChIKeyDUTZOOCPZUOXDY-CVZSTDQWSA-N
MW566.83 g/mol
LogP6.15
Rot. Bonds9

About (3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol

(3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol (PubChem CID 67639896) has the molecular formula C35H54N2O4 and a molecular weight of 566.83 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol
PubChem CID67639896
Molecular FormulaC35H54N2O4
Molecular Weight566.83 g/mol
Exact Mass566.41
IUPAC Name(3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OCCN5CCCC5)CC[C@@]43C)[C@@]1(O)CC[C@@]2(OCCN1CCCC1)c1ccoc1
InChIInChI=1S/C35H54N2O4/c1-32-12-9-29(40-23-20-36-16-3-4-17-36)25-27(32)7-8-31-30(32)10-13-33(2)34(31,38)14-15-35(33,28-11-22-39-26-28)41-24-21-37-18-5-6-19-37/h11,22,25-26,29-31,38H,3-10,12-21,23-24H2,1-2H3/t29-,30-,31+,32-,33-,34-,35+/m0/s1
InChIKeyDUTZOOCPZUOXDY-CVZSTDQWSA-N
XLogP6.15
TPSA58.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol (CID 67639896) is (3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol is C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OCCN5CCCC5)CC[C@@]43C)[C@@]1(O)CC[C@@]2(OCCN1CCCC1)c1ccoc1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol?
The InChIKey is DUTZOOCPZUOXDY-CVZSTDQWSA-N. The full InChI is InChI=1S/C35H54N2O4/c1-32-12-9-29(40-23-20-36-16-3-4-17-36)25-27(32)7-8-31-30(32)10-13-33(2)34(31,38)14-15-35(33,28-11-22-39-26-28)41-24-21-37-18-5-6-19-37/h11,22,25-26,29-31,38H,3-10,12-21,23-24H2,1-2H3/t29-,30-,31+,32-,33-,34-,35+/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol?
(3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol has a molecular weight of 566.83 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol is sourced from PubChem (CID 67639896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).