[(4bR,7S,8aS)-7-(2-chloroethynyl)-7-methoxy-4b-(2-methoxyethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate

C23H30ClNO4 — CID 69433296

IUPAC[(4bR,7S,8aS)-7-(2-chloroethynyl)-7-methoxy-4b-(2-methoxyethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate
SMILESCOCC[C@]12CC[C@](C#CCl)(OC)C[C@@H]1CCc1cc(OC(=O)N(C)C)ccc12
InChIInChI=1S/C23H30ClNO4/c1-25(2)21(26)29-19-7-8-20-17(15-19)5-6-18-16-22(28-4,11-13-24)9-10-23(18,20)12-14-27-3/h7-8,15,18H,5-6,9-10,12,14,16H2,1-4H3/t18-,22+,23+/m0/s1
InChIKeyLVAAGCYRPRMUJB-CDNPAEQRSA-N
MW419.95 g/mol
LogP4.35
Rot. Bonds5

About [(4bR,7S,8aS)-7-(2-chloroethynyl)-7-methoxy-4b-(2-methoxyethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate

[(4bR,7S,8aS)-7-(2-chloroethynyl)-7-methoxy-4b-(2-methoxyethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate (PubChem CID 69433296) has the molecular formula C23H30ClNO4 and a molecular weight of 419.95 g/mol. Its IUPAC name is [(4bR,7S,8aS)-7-(2-chloroethynyl)-7-methoxy-4b-(2-methoxyethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(4bR,7S,8aS)-7-(2-chloroethynyl)-7-methoxy-4b-(2-methoxyethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate
PubChem CID69433296
Molecular FormulaC23H30ClNO4
Molecular Weight419.95 g/mol
Exact Mass419.19
IUPAC Name[(4bR,7S,8aS)-7-(2-chloroethynyl)-7-methoxy-4b-(2-methoxyethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate
SMILESCOCC[C@]12CC[C@](C#CCl)(OC)C[C@@H]1CCc1cc(OC(=O)N(C)C)ccc12
InChIInChI=1S/C23H30ClNO4/c1-25(2)21(26)29-19-7-8-20-17(15-19)5-6-18-16-22(28-4,11-13-24)9-10-23(18,20)12-14-27-3/h7-8,15,18H,5-6,9-10,12,14,16H2,1-4H3/t18-,22+,23+/m0/s1
InChIKeyLVAAGCYRPRMUJB-CDNPAEQRSA-N
XLogP4.35
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate
CID 69435148
[(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate
CID 91806867
[(4bR,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate
CID 10224345
[(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate
CID 68581932
[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate
CID 15908437
[(4bR,6R,7R,8aR)-4b-ethyl-6,7-dihydroxy-6-methyl-7-pyridin-2-yl-8,8a,9,10-tetrahydro-5H-phenanthren-2-yl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 68829231
(2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 68581134
4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde
CID 173255707
[(4bR,7R,8aS)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-(pyridin-3-ylmethyl)carbamate
CID 68580900
[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate
CID 90908665
(2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68582617
[3-(but-3-yn-2-ylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate
CID 10924898

Frequently Asked Questions

What is the IUPAC name of [(4bR,7S,8aS)-7-(2-chloroethynyl)-7-methoxy-4b-(2-methoxyethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(4bR,7S,8aS)-7-(2-chloroethynyl)-7-methoxy-4b-(2-methoxyethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate (CID 69433296) is [(4bR,7S,8aS)-7-(2-chloroethynyl)-7-methoxy-4b-(2-methoxyethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(4bR,7S,8aS)-7-(2-chloroethynyl)-7-methoxy-4b-(2-methoxyethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(4bR,7S,8aS)-7-(2-chloroethynyl)-7-methoxy-4b-(2-methoxyethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate is COCC[C@]12CC[C@](C#CCl)(OC)C[C@@H]1CCc1cc(OC(=O)N(C)C)ccc12.
What is the InChIKey of [(4bR,7S,8aS)-7-(2-chloroethynyl)-7-methoxy-4b-(2-methoxyethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate?
The InChIKey is LVAAGCYRPRMUJB-CDNPAEQRSA-N. The full InChI is InChI=1S/C23H30ClNO4/c1-25(2)21(26)29-19-7-8-20-17(15-19)5-6-18-16-22(28-4,11-13-24)9-10-23(18,20)12-14-27-3/h7-8,15,18H,5-6,9-10,12,14,16H2,1-4H3/t18-,22+,23+/m0/s1.
What are the key properties of [(4bR,7S,8aS)-7-(2-chloroethynyl)-7-methoxy-4b-(2-methoxyethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate?
[(4bR,7S,8aS)-7-(2-chloroethynyl)-7-methoxy-4b-(2-methoxyethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate has a molecular weight of 419.95 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bR,7S,8aS)-7-(2-chloroethynyl)-7-methoxy-4b-(2-methoxyethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 69433296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).