[(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate

C19H27NO3 — CID 143192991

IUPAC[(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
SMILESC[C@]12CCC3C4CCC(OC(N)=O)CC4=CC[C@H]3C1CCC2=O
InChIInChI=1S/C19H27NO3/c1-19-9-8-14-13-5-3-12(23-18(20)22)10-11(13)2-4-15(14)16(19)6-7-17(19)21/h2,12-16H,3-10H2,1H3,(H2,20,22)/t12?,13?,14?,15-,16?,19+/m1/s1
InChIKeyAYZCCHNEEIACPB-KFVFEMPRSA-N
MW317.43 g/mol
LogP3.59
Rot. Bonds1

About [(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate

[(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate (PubChem CID 143192991) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate.

Molecular Properties

Compound Name[(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
PubChem CID143192991
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
SMILESC[C@]12CCC3C4CCC(OC(N)=O)CC4=CC[C@H]3C1CCC2=O
InChIInChI=1S/C19H27NO3/c1-19-9-8-14-13-5-3-12(23-18(20)22)10-11(13)2-4-15(14)16(19)6-7-17(19)21/h2,12-16H,3-10H2,1H3,(H2,20,22)/t12?,13?,14?,15-,16?,19+/m1/s1
InChIKeyAYZCCHNEEIACPB-KFVFEMPRSA-N
XLogP3.59
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S,8R,9S,13S,14S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10860061
(3R,13S)-3-hydroxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 53477056
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
(13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate
CID 123815011
bis[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanedioate
CID 67415839
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2,4-diamino-4-oxobutanoate
CID 54227386
[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 177275611
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-chloroacetate
CID 99573896
4-[[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 124867880
(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 2,2,3,3,3-pentafluoropropanoate
CID 91740074
(8R,9S,10R,13S,14S)-13-methyl-4,7,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 56974689

Frequently Asked Questions

What is the IUPAC name of [(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate?
The IUPAC name of [(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate (CID 143192991) is [(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate.
What is the SMILES notation for [(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate?
The canonical SMILES for [(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate is C[C@]12CCC3C4CCC(OC(N)=O)CC4=CC[C@H]3C1CCC2=O.
What is the InChIKey of [(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate?
The InChIKey is AYZCCHNEEIACPB-KFVFEMPRSA-N. The full InChI is InChI=1S/C19H27NO3/c1-19-9-8-14-13-5-3-12(23-18(20)22)10-11(13)2-4-15(14)16(19)6-7-17(19)21/h2,12-16H,3-10H2,1H3,(H2,20,22)/t12?,13?,14?,15-,16?,19+/m1/s1.
What are the key properties of [(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate?
[(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate has a molecular weight of 317.43 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,13S)-13-methyl-17-oxo-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate is sourced from PubChem (CID 143192991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).