[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate

C33H43NO6 — CID 71056026

IUPAC[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate
SMILESCCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)C(C)C(C)[C@@]4(C)[C@@H]3[C@@H](OC(=O)Nc3cccc(OC)c3)C[C@@]21C
InChIInChI=1S/C33H43NO6/c1-8-39-33(21(4)35)15-14-26-25-13-12-22-16-27(36)19(2)20(3)32(22,6)29(25)28(18-31(26,33)5)40-30(37)34-23-10-9-11-24(17-23)38-7/h9-13,16-17,19-20,25-26,28-29H,8,14-15,18H2,1-7H3,(H,34,37)/t19?,20?,25-,26-,28-,29-,31-,32+,33-/m0/s1
InChIKeyLLKYOKDHJUSOPH-VNNYFDMQSA-N
MW549.71 g/mol
LogP6.39
Rot. Bonds6

About [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate

[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate (PubChem CID 71056026) has the molecular formula C33H43NO6 and a molecular weight of 549.71 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate
PubChem CID71056026
Molecular FormulaC33H43NO6
Molecular Weight549.71 g/mol
Exact Mass549.31
IUPAC Name[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate
SMILESCCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)C(C)C(C)[C@@]4(C)[C@@H]3[C@@H](OC(=O)Nc3cccc(OC)c3)C[C@@]21C
InChIInChI=1S/C33H43NO6/c1-8-39-33(21(4)35)15-14-26-25-13-12-22-16-27(36)19(2)20(3)32(22,6)29(25)28(18-31(26,33)5)40-30(37)34-23-10-9-11-24(17-23)38-7/h9-13,16-17,19-20,25-26,28-29H,8,14-15,18H2,1-7H3,(H,34,37)/t19?,20?,25-,26-,28-,29-,31-,32+,33-/m0/s1
InChIKeyLLKYOKDHJUSOPH-VNNYFDMQSA-N
XLogP6.39
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate with MolForge

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Related Compounds

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1-[(3-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate?
The IUPAC name of [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate (CID 71056026) is [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate.
What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate?
The canonical SMILES for [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate is CCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)C(C)C(C)[C@@]4(C)[C@@H]3[C@@H](OC(=O)Nc3cccc(OC)c3)C[C@@]21C.
What is the InChIKey of [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate?
The InChIKey is LLKYOKDHJUSOPH-VNNYFDMQSA-N. The full InChI is InChI=1S/C33H43NO6/c1-8-39-33(21(4)35)15-14-26-25-13-12-22-16-27(36)19(2)20(3)32(22,6)29(25)28(18-31(26,33)5)40-30(37)34-23-10-9-11-24(17-23)38-7/h9-13,16-17,19-20,25-26,28-29H,8,14-15,18H2,1-7H3,(H,34,37)/t19?,20?,25-,26-,28-,29-,31-,32+,33-/m0/s1.
What are the key properties of [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate?
[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate has a molecular weight of 549.71 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-1,2,10,13-tetramethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] N-(3-methoxyphenyl)carbamate is sourced from PubChem (CID 71056026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).