[(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

C31H45N3O4 — CID 56846772

IUPAC[(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
SMILESC[C@]12CCC(OC(=O)NCCN3CC[C@@H](N)C3)C[C@H]1CC[C@H]1C3=CC[C@H](c4ccc(=O)oc4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C31H45N3O4/c1-30-12-9-23(38-29(36)33-14-16-34-15-11-22(32)18-34)17-21(30)4-5-24-26-7-6-25(20-3-8-28(35)37-19-20)31(26,2)13-10-27(24)30/h3,7-8,19,21-25,27H,4-6,9-18,32H2,1-2H3,(H,33,36)/t21-,22-,23?,24+,25-,27+,30+,31-/m1/s1
InChIKeyOMPPLXIIWYPDFS-LXZIHTPASA-N
MW523.72 g/mol
LogP4.81
Rot. Bonds5

About [(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

[(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 (PubChem CID 56846772) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID56846772
Molecular FormulaC31H45N3O4
Molecular Weight523.72 g/mol
Exact Mass523.34
IUPAC Name[(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
SMILESC[C@]12CCC(OC(=O)NCCN3CC[C@@H](N)C3)C[C@H]1CC[C@H]1C3=CC[C@H](c4ccc(=O)oc4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C31H45N3O4/c1-30-12-9-23(38-29(36)33-14-16-34-15-11-22(32)18-34)17-21(30)4-5-24-26-7-6-25(20-3-8-28(35)37-19-20)31(26,2)13-10-27(24)30/h3,7-8,19,21-25,27H,4-6,9-18,32H2,1-2H3,(H,33,36)/t21-,22-,23?,24+,25-,27+,30+,31-/m1/s1
InChIKeyOMPPLXIIWYPDFS-LXZIHTPASA-N
XLogP4.81
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.72
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[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
[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
[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
[(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
[(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
[10,13,14-trimethyl-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-(2-morpholin-4-ylethyl)carbamate
CID 155395467
[(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-(2-pyrrolidin-1-ylethyl)carbamate
CID 53308212
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
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
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CCC(OC(=O)NCCN3CC[C@@H](N)C3)C[C@H]1CC[C@H]1C3=CC[C@H](c4ccc(=O)oc4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is OMPPLXIIWYPDFS-LXZIHTPASA-N. The full InChI is InChI=1S/C31H45N3O4/c1-30-12-9-23(38-29(36)33-14-16-34-15-11-22(32)18-34)17-21(30)4-5-24-26-7-6-25(20-3-8-28(35)37-19-20)31(26,2)13-10-27(24)30/h3,7-8,19,21-25,27H,4-6,9-18,32H2,1-2H3,(H,33,36)/t21-,22-,23?,24+,25-,27+,30+,31-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 523.72 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 56846772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).