(8R,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enoxyimino-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

C22H31NO3 — CID 87709773

IUPAC(8R,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enoxyimino-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=CCON=C1C[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)CC1=O
InChIInChI=1S/C22H31NO3/c1-4-11-26-23-18-13-22(3)14(12-19(18)24)5-6-15-16-7-8-20(25)21(16,2)10-9-17(15)22/h4,14-17H,1,5-13H2,2-3H3/t14?,15-,16-,17-,21-,22-/m0/s1
InChIKeyKVQSYGBHBZUXKD-ODPYALKHSA-N
MW357.49 g/mol
LogP4.34
Rot. Bonds3

About (8R,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enoxyimino-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enoxyimino-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 87709773) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enoxyimino-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enoxyimino-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID87709773
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(8R,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enoxyimino-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=CCON=C1C[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)CC1=O
InChIInChI=1S/C22H31NO3/c1-4-11-26-23-18-13-22(3)14(12-19(18)24)5-6-15-16-7-8-20(25)21(16,2)10-9-17(15)22/h4,14-17H,1,5-13H2,2-3H3/t14?,15-,16-,17-,21-,22-/m0/s1
InChIKeyKVQSYGBHBZUXKD-ODPYALKHSA-N
XLogP4.34
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8R,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enoxyimino-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8R,9S,10S,13S,14S)-2-methoxyimino-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 87436678
(2S,3S,5S,8R,9S,10S,13S,14S)-2,3-bis(ethenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 67650270
(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
(2S,3R,5S,8R,9S,10S,13S,14S)-2-ethenyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 67649435
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
3-ethenyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 4642682
(3S,5S,8R,9R,10S,13S,14R)-3-ethenyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124916503
(1S,2S,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-15-one;hydrochloride
CID 24878009
(10S,13S)-3-[2-[2-(dimethylamino)ethoxyimino]ethylidene]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123873788
CID 166130493
CID 166130493

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enoxyimino-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enoxyimino-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (CID 87709773) is (8R,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enoxyimino-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enoxyimino-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enoxyimino-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is C=CCON=C1C[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)CC1=O.
What is the InChIKey of (8R,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enoxyimino-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is KVQSYGBHBZUXKD-ODPYALKHSA-N. The full InChI is InChI=1S/C22H31NO3/c1-4-11-26-23-18-13-22(3)14(12-19(18)24)5-6-15-16-7-8-20(25)21(16,2)10-9-17(15)22/h4,14-17H,1,5-13H2,2-3H3/t14?,15-,16-,17-,21-,22-/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enoxyimino-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enoxyimino-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 357.49 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enoxyimino-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 87709773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).