(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol

C26H41NO3 — CID 70043520

IUPAC(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
SMILESCNCCOC1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(c4ccoc4)CC[C@@]32O)C1
InChIInChI=1S/C26H41NO3/c1-24-10-6-20(30-15-13-27-3)16-19(24)4-5-23-22(24)7-11-25(2)21(8-12-26(23,25)28)18-9-14-29-17-18/h9,14,17,19-23,27-28H,4-8,10-13,15-16H2,1-3H3/t19?,20?,21?,22-,23-,24+,25-,26-/m1/s1
InChIKeyDMFDJNPRYSCGPN-OYTBPDQESA-N
MW415.62 g/mol
LogP5.13
Rot. Bonds5

About (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol

(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol (PubChem CID 70043520) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol.

Molecular Properties

Compound Name(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
PubChem CID70043520
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC Name(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
SMILESCNCCOC1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(c4ccoc4)CC[C@@]32O)C1
InChIInChI=1S/C26H41NO3/c1-24-10-6-20(30-15-13-27-3)16-19(24)4-5-23-22(24)7-11-25(2)21(8-12-26(23,25)28)18-9-14-29-17-18/h9,14,17,19-23,27-28H,4-8,10-13,15-16H2,1-3H3/t19?,20?,21?,22-,23-,24+,25-,26-/m1/s1
InChIKeyDMFDJNPRYSCGPN-OYTBPDQESA-N
XLogP5.13
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?
The IUPAC name of (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol (CID 70043520) is (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol.
What is the SMILES notation for (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?
The canonical SMILES for (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol is CNCCOC1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)C(c4ccoc4)CC[C@@]32O)C1.
What is the InChIKey of (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?
The InChIKey is DMFDJNPRYSCGPN-OYTBPDQESA-N. The full InChI is InChI=1S/C26H41NO3/c1-24-10-6-20(30-15-13-27-3)16-19(24)4-5-23-22(24)7-11-25(2)21(8-12-26(23,25)28)18-9-14-29-17-18/h9,14,17,19-23,27-28H,4-8,10-13,15-16H2,1-3H3/t19?,20?,21?,22-,23-,24+,25-,26-/m1/s1.
What are the key properties of (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol?
(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol has a molecular weight of 415.62 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(methylamino)ethoxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol is sourced from PubChem (CID 70043520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).