(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

C23H33N3O2 — CID 141192418

IUPAC(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
SMILESC[C@]12CC[C@@H](/C=C\CCN=[N+]=[N-])CC1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H33N3O2/c1-22-10-8-15(5-3-4-12-25-26-24)13-19(22)20(27)14-16-17-6-7-21(28)23(17,2)11-9-18(16)22/h3,5,15-19H,4,6-14H2,1-2H3/b5-3-/t15-,16+,17+,18+,19?,22-,23+/m1/s1
InChIKeyBRWKALNBCOMQDJ-IZTYATSZSA-N
MW383.54 g/mol
LogP5.65
Rot. Bonds4

About (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

(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 (PubChem CID 141192418) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID141192418
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name(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
SMILESC[C@]12CC[C@@H](/C=C\CCN=[N+]=[N-])CC1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H33N3O2/c1-22-10-8-15(5-3-4-12-25-26-24)13-19(22)20(27)14-16-17-6-7-21(28)23(17,2)11-9-18(16)22/h3,5,15-19H,4,6-14H2,1-2H3/b5-3-/t15-,16+,17+,18+,19?,22-,23+/m1/s1
InChIKeyBRWKALNBCOMQDJ-IZTYATSZSA-N
XLogP5.65
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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(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
(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,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
(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
3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 534628
(8R,9S,10R,13S,14S)-3-fluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 91236783
(5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 158521182
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 45033531
(8R,9R,10R,13S,14S)-3-(4-aminobut-2-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 69134019
(3R,8R,9S,10S,13S,14S)-3-[(Z)-4-aminobut-1-enyl]-10,13-dimethyl-7-methylidene-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
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(3aS,5aS,6R,9aR,9bS)-6-(3-azidopropyl)-3a,6-dimethyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-3,7-dione
CID 58356570

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H](/C=C\CCN=[N+]=[N-])CC1C(=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)-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?
The InChIKey is BRWKALNBCOMQDJ-IZTYATSZSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-22-10-8-15(5-3-4-12-25-26-24)13-19(22)20(27)14-16-17-6-7-21(28)23(17,2)11-9-18(16)22/h3,5,15-19H,4,6-14H2,1-2H3/b5-3-/t15-,16+,17+,18+,19?,22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 383.54 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 141192418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).