(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde

C26H39NO2 — CID 90736949

IUPAC(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde
SMILESC[C@]12CC[C@@H](C=C[C@H]3CCNC3)CC1C(C=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H39NO2/c1-25-10-7-17(3-4-18-9-12-27-15-18)13-23(25)19(16-28)14-20-21-5-6-24(29)26(21,2)11-8-22(20)25/h3-4,16-23,27H,5-15H2,1-2H3/t17-,18+,19?,20+,21+,22+,23?,25-,26+/m1/s1
InChIKeyUHUHJILAFMJQKI-DDBGRQMPSA-N
MW397.60 g/mol
LogP4.81
Rot. Bonds3

About (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde

(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde (PubChem CID 90736949) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde.

Molecular Properties

Compound Name(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde
PubChem CID90736949
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde
SMILESC[C@]12CC[C@@H](C=C[C@H]3CCNC3)CC1C(C=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H39NO2/c1-25-10-7-17(3-4-18-9-12-27-15-18)13-23(25)19(16-28)14-20-21-5-6-24(29)26(21,2)11-8-22(20)25/h3-4,16-23,27H,5-15H2,1-2H3/t17-,18+,19?,20+,21+,22+,23?,25-,26+/m1/s1
InChIKeyUHUHJILAFMJQKI-DDBGRQMPSA-N
XLogP4.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde with MolForge

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Related Compounds

(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde
CID 91604929
(3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 91278013
(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(Z)-2-piperidin-4-ylethenyl]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;formic acid
CID 69072832
(3R,8R,9S,10R,13S,14S)-3-[(Z)-2-(azetidin-3-yl)ethenyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 69014127
(3R,7R,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-7,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 90878579
(3E,5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 24948930
(3R,8R,9S,10R,13S,14S)-3-[(Z)-6-aminohex-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 141192405
(8R,9R,10R,13S,14S)-3-(5-aminopent-1-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 69133987
(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
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 87709538
(3R,8R,9S,10R,13S,14S)-3-[(Z)-4-azidobut-1-enyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 141192418
(3Z,6S,10R,13S)-3-[2-(azetidin-3-yl)ethylidene]-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 166581516

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde?
The IUPAC name of (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde (CID 90736949) is (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde.
What is the SMILES notation for (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde?
The canonical SMILES for (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde is C[C@]12CC[C@@H](C=C[C@H]3CCNC3)CC1C(C=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde?
The InChIKey is UHUHJILAFMJQKI-DDBGRQMPSA-N. The full InChI is InChI=1S/C26H39NO2/c1-25-10-7-17(3-4-18-9-12-27-15-18)13-23(25)19(16-28)14-20-21-5-6-24(29)26(21,2)11-8-22(20)25/h3-4,16-23,27H,5-15H2,1-2H3/t17-,18+,19?,20+,21+,22+,23?,25-,26+/m1/s1.
What are the key properties of (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde?
(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde has a molecular weight of 397.60 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde is sourced from PubChem (CID 90736949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).