N-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide

C21H31NO3 — CID 86651507

IUPACN-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide
SMILESC[C@]12CCC(=O)CC1[C@@H](CNC=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H31NO3/c1-20-7-5-14(24)10-18(20)13(11-22-12-23)9-15-16-3-4-19(25)21(16,2)8-6-17(15)20/h12-13,15-18H,3-11H2,1-2H3,(H,22,23)/t13-,15+,16+,17+,18?,20-,21+/m1/s1
InChIKeyDKXHPIUJMKHLFM-PQNUDUMQSA-N
MW345.48 g/mol
LogP3.14
Rot. Bonds3

About N-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide

N-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide (PubChem CID 86651507) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is N-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide
PubChem CID86651507
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC NameN-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide
SMILESC[C@]12CCC(=O)CC1[C@@H](CNC=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H31NO3/c1-20-7-5-14(24)10-18(20)13(11-22-12-23)9-15-16-3-4-19(25)21(16,2)8-6-17(15)20/h12-13,15-18H,3-11H2,1-2H3,(H,22,23)/t13-,15+,16+,17+,18?,20-,21+/m1/s1
InChIKeyDKXHPIUJMKHLFM-PQNUDUMQSA-N
XLogP3.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide with MolForge

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Related Compounds

(5R,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22296021
N-[[(8R,9R,10R,13S,14S)-3-(2-aminoethoxyamino)-10,13-dimethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-yl]methyl]formamide
CID 123472079
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 67536381
(3Z,6R,8R,9S,10S,13S,14S)-3-(2-aminoethoxyimino)-6-(2-hydroxyethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87725365
(5R,6R,8R,9S,10R,13S,14S)-10-(hydroxymethyl)-6,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86735432
(8R,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7-carbaldehyde
CID 87654039
(1S,5S)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione
CID 73055997
methyl (2Z)-2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate
CID 69134002
(5S,8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 10542413

Frequently Asked Questions

What is the IUPAC name of N-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide?
The IUPAC name of N-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide (CID 86651507) is N-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide.
What is the SMILES notation for N-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide?
The canonical SMILES for N-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide is C[C@]12CCC(=O)CC1[C@@H](CNC=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of N-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide?
The InChIKey is DKXHPIUJMKHLFM-PQNUDUMQSA-N. The full InChI is InChI=1S/C21H31NO3/c1-20-7-5-14(24)10-18(20)13(11-22-12-23)9-15-16-3-4-19(25)21(16,2)8-6-17(15)20/h12-13,15-18H,3-11H2,1-2H3,(H,22,23)/t13-,15+,16+,17+,18?,20-,21+/m1/s1.
What are the key properties of N-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide?
N-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide has a molecular weight of 345.48 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide is sourced from PubChem (CID 86651507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).