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

C29H49N3O2 — CID 155350152

IUPAC(3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-17-[(2S)-2-methoxy-1-[4-(methylamino)pyrazol-1-yl]propan-2-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H]([C@@](C)(Cn4cc(NC)cn4)OC)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H49N3O2/c1-7-29-15-14-26(2,33)16-20(29)8-9-22-23-10-11-25(27(23,3)13-12-24(22)29)28(4,34-6)19-32-18-21(30-5)17-31-32/h17-18,20,22-25,30,33H,7-16,19H2,1-6H3/t20-,22+,23+,24+,25+,26-,27+,28-,29+/m1/s1
InChIKeyQEOZZICKAAKLOK-DMUWBBEXSA-N
MW471.73 g/mol
LogP6.13
Rot. Bonds6

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

(3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-17-[(2S)-2-methoxy-1-[4-(methylamino)pyrazol-1-yl]propan-2-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 155350152) has the molecular formula C29H49N3O2 and a molecular weight of 471.73 g/mol. Its IUPAC name is (3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-17-[(2S)-2-methoxy-1-[4-(methylamino)pyrazol-1-yl]propan-2-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-17-[(2S)-2-methoxy-1-[4-(methylamino)pyrazol-1-yl]propan-2-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID155350152
Molecular FormulaC29H49N3O2
Molecular Weight471.73 g/mol
Exact Mass471.38
IUPAC Name(3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-17-[(2S)-2-methoxy-1-[4-(methylamino)pyrazol-1-yl]propan-2-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H]([C@@](C)(Cn4cc(NC)cn4)OC)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H49N3O2/c1-7-29-15-14-26(2,33)16-20(29)8-9-22-23-10-11-25(27(23,3)13-12-24(22)29)28(4,34-6)19-32-18-21(30-5)17-31-32/h17-18,20,22-25,30,33H,7-16,19H2,1-6H3/t20-,22+,23+,24+,25+,26-,27+,28-,29+/m1/s1
InChIKeyQEOZZICKAAKLOK-DMUWBBEXSA-N
XLogP6.13
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.73
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-17-[(2S)-2-methoxy-1-[4-(methylamino)pyrazol-1-yl]propan-2-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-17-[(2S)-2-methoxy-1-[4-(methylamino)pyrazol-1-yl]propan-2-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 155350152) is (3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-17-[(2S)-2-methoxy-1-[4-(methylamino)pyrazol-1-yl]propan-2-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-17-[(2S)-2-methoxy-1-[4-(methylamino)pyrazol-1-yl]propan-2-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-17-[(2S)-2-methoxy-1-[4-(methylamino)pyrazol-1-yl]propan-2-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H]([C@@](C)(Cn4cc(NC)cn4)OC)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-17-[(2S)-2-methoxy-1-[4-(methylamino)pyrazol-1-yl]propan-2-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is QEOZZICKAAKLOK-DMUWBBEXSA-N. The full InChI is InChI=1S/C29H49N3O2/c1-7-29-15-14-26(2,33)16-20(29)8-9-22-23-10-11-25(27(23,3)13-12-24(22)29)28(4,34-6)19-32-18-21(30-5)17-31-32/h17-18,20,22-25,30,33H,7-16,19H2,1-6H3/t20-,22+,23+,24+,25+,26-,27+,28-,29+/m1/s1.
What are the key properties of (3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-17-[(2S)-2-methoxy-1-[4-(methylamino)pyrazol-1-yl]propan-2-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-17-[(2S)-2-methoxy-1-[4-(methylamino)pyrazol-1-yl]propan-2-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 471.73 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-17-[(2S)-2-methoxy-1-[4-(methylamino)pyrazol-1-yl]propan-2-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 155350152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).