2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate

C32H46N2O4 — CID 118872524

IUPAC2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCCN1CCCC1)[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3C4=CC[C@H](c5ccc(=O)oc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C32H46N2O4/c1-31-14-12-24(33(3)30(36)37-19-18-34-16-4-5-17-34)20-23(31)7-8-25-27-10-9-26(22-6-11-29(35)38-21-22)32(27,2)15-13-28(25)31/h6,10-11,21,23-26,28H,4-5,7-9,12-20H2,1-3H3/t23-,24+,25+,26-,28+,31+,32-/m1/s1
InChIKeyNKBFLDTXVUTWBR-BNSUJRTJSA-N
MW522.73 g/mol
LogP6.22
Rot. Bonds5

About 2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate

2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate (PubChem CID 118872524) has the molecular formula C32H46N2O4 and a molecular weight of 522.73 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate
PubChem CID118872524
Molecular FormulaC32H46N2O4
Molecular Weight522.73 g/mol
Exact Mass522.35
IUPAC Name2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OCCN1CCCC1)[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3C4=CC[C@H](c5ccc(=O)oc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C32H46N2O4/c1-31-14-12-24(33(3)30(36)37-19-18-34-16-4-5-17-34)20-23(31)7-8-25-27-10-9-26(22-6-11-29(35)38-21-22)32(27,2)15-13-28(25)31/h6,10-11,21,23-26,28H,4-5,7-9,12-20H2,1-3H3/t23-,24+,25+,26-,28+,31+,32-/m1/s1
InChIKeyNKBFLDTXVUTWBR-BNSUJRTJSA-N
XLogP6.22
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate with MolForge

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Related Compounds

2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N-methylcarbamate
CID 118872606
[10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate
CID 66777073
[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate
CID 56847682
[10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,4-diazocane-1-carboxylate
CID 66776779
[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[(3R)-3-aminopyrrolidin-1-yl]ethyl]carbamate
CID 56846772
[10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(3-hydroxypyrrolidin-1-yl)acetate
CID 66777205
[10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminopyrrolidine-1-carboxylate
CID 66611644
2-pyrrolidin-1-ylethyl N-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate
CID 90010045
(2S)-2-amino-N-[(3S,5S,8S,9S,10S,13S,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide
CID 146468476
2-amino-N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide
CID 90010033
[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxypiperidine-1-carboxylate
CID 56847571
1-[[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl acetate
CID 56847262

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate?
The IUPAC name of 2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate (CID 118872524) is 2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate?
The canonical SMILES for 2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate is CN(C(=O)OCCN1CCCC1)[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3C4=CC[C@H](c5ccc(=O)oc5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of 2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate?
The InChIKey is NKBFLDTXVUTWBR-BNSUJRTJSA-N. The full InChI is InChI=1S/C32H46N2O4/c1-31-14-12-24(33(3)30(36)37-19-18-34-16-4-5-17-34)20-23(31)7-8-25-27-10-9-26(22-6-11-29(35)38-21-22)32(27,2)15-13-28(25)31/h6,10-11,21,23-26,28H,4-5,7-9,12-20H2,1-3H3/t23-,24+,25+,26-,28+,31+,32-/m1/s1.
What are the key properties of 2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate?
2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate has a molecular weight of 522.73 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylcarbamate is sourced from PubChem (CID 118872524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).