1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-[ethoxy(hydroxy)methyl]pyrazol-1-yl]ethanone

C29H46N2O5 — CID 130358622

IUPAC1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-[ethoxy(hydroxy)methyl]pyrazol-1-yl]ethanone
SMILESCCOC(O)c1ccn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](OCC)C[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C29H46N2O5/c1-5-35-26-16-29(4)18(15-24(26)32)7-8-19-20-9-10-22(28(20,3)13-11-21(19)29)25(33)17-31-14-12-23(30-31)27(34)36-6-2/h12,14,18-22,24,26-27,32,34H,5-11,13,15-17H2,1-4H3/t18-,19-,20-,21-,22+,24-,26-,27?,28-,29-/m0/s1
InChIKeyYVLGXEKALWDSSX-GEDMZJBZSA-N
MW502.70 g/mol
LogP4.51
Rot. Bonds8

About 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-[ethoxy(hydroxy)methyl]pyrazol-1-yl]ethanone

1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-[ethoxy(hydroxy)methyl]pyrazol-1-yl]ethanone (PubChem CID 130358622) has the molecular formula C29H46N2O5 and a molecular weight of 502.70 g/mol. Its IUPAC name is 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-[ethoxy(hydroxy)methyl]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-[ethoxy(hydroxy)methyl]pyrazol-1-yl]ethanone
PubChem CID130358622
Molecular FormulaC29H46N2O5
Molecular Weight502.70 g/mol
Exact Mass502.34
IUPAC Name1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-[ethoxy(hydroxy)methyl]pyrazol-1-yl]ethanone
SMILESCCOC(O)c1ccn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](OCC)C[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C29H46N2O5/c1-5-35-26-16-29(4)18(15-24(26)32)7-8-19-20-9-10-22(28(20,3)13-11-21(19)29)25(33)17-31-14-12-23(30-31)27(34)36-6-2/h12,14,18-22,24,26-27,32,34H,5-11,13,15-17H2,1-4H3/t18-,19-,20-,21-,22+,24-,26-,27?,28-,29-/m0/s1
InChIKeyYVLGXEKALWDSSX-GEDMZJBZSA-N
XLogP4.51
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.70
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-[ethoxy(hydroxy)methyl]pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-[ethoxy(hydroxy)methyl]pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-[ethoxy(hydroxy)methyl]pyrazol-1-yl]ethanone (CID 130358622) is 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-[ethoxy(hydroxy)methyl]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-[ethoxy(hydroxy)methyl]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-[ethoxy(hydroxy)methyl]pyrazol-1-yl]ethanone is CCOC(O)c1ccn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](OCC)C[C@]5(C)[C@H]4CC[C@]23C)n1.
What is the InChIKey of 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-[ethoxy(hydroxy)methyl]pyrazol-1-yl]ethanone?
The InChIKey is YVLGXEKALWDSSX-GEDMZJBZSA-N. The full InChI is InChI=1S/C29H46N2O5/c1-5-35-26-16-29(4)18(15-24(26)32)7-8-19-20-9-10-22(28(20,3)13-11-21(19)29)25(33)17-31-14-12-23(30-31)27(34)36-6-2/h12,14,18-22,24,26-27,32,34H,5-11,13,15-17H2,1-4H3/t18-,19-,20-,21-,22+,24-,26-,27?,28-,29-/m0/s1.
What are the key properties of 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-[ethoxy(hydroxy)methyl]pyrazol-1-yl]ethanone?
1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-[ethoxy(hydroxy)methyl]pyrazol-1-yl]ethanone has a molecular weight of 502.70 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[3-[ethoxy(hydroxy)methyl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 130358622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).