methyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate

C20H27NO4 — CID 118718625

IUPACmethyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate
SMILESCOC(=O)N[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H27NO4/c1-19-9-8-16-14(15(19)5-6-17(19)23)4-3-12-11-13(22)7-10-20(12,16)21-18(24)25-2/h11,14-16H,3-10H2,1-2H3,(H,21,24)/t14-,15-,16-,19-,20+/m0/s1
InChIKeyKQOJYHVSRSWJQL-IEYYFSCXSA-N
MW345.44 g/mol
LogP3.18
Rot. Bonds1

About methyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate

methyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate (PubChem CID 118718625) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate
PubChem CID118718625
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namemethyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate
SMILESCOC(=O)N[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H27NO4/c1-19-9-8-16-14(15(19)5-6-17(19)23)4-3-12-11-13(22)7-10-20(12,16)21-18(24)25-2/h11,14-16H,3-10H2,1-2H3,(H,21,24)/t14-,15-,16-,19-,20+/m0/s1
InChIKeyKQOJYHVSRSWJQL-IEYYFSCXSA-N
XLogP3.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate with MolForge

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Related Compounds

(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl) acetate
CID 2825502
2,2-bis(hydroxymethyl)propane-1,3-diol;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174798854
(8S,9S,10S,13S,14S)-13-methyl-10-prop-2-ynoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 154409602
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67894863
acetic acid;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86734750
(8R,9S,10S,13S,14S)-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 25240601
(8R,9S,10S,13S,14S)-13-methyl-10-propan-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174602858
(8R,9R,10S,13S,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 6545498
(8R,9R,10S,13R,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 908526
(3S,8R,9R,10R,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7107315

Frequently Asked Questions

What is the IUPAC name of methyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate?
The IUPAC name of methyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate (CID 118718625) is methyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate.
What is the SMILES notation for methyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate?
The canonical SMILES for methyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate is COC(=O)N[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of methyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate?
The InChIKey is KQOJYHVSRSWJQL-IEYYFSCXSA-N. The full InChI is InChI=1S/C20H27NO4/c1-19-9-8-16-14(15(19)5-6-17(19)23)4-3-12-11-13(22)7-10-20(12,16)21-18(24)25-2/h11,14-16H,3-10H2,1-2H3,(H,21,24)/t14-,15-,16-,19-,20+/m0/s1.
What are the key properties of methyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate?
methyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate has a molecular weight of 345.44 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(8S,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]carbamate is sourced from PubChem (CID 118718625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).