(8R,9S,10R,13S,14S)-6-azido-10,13-dimethyl-2-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C22H27N3O2 — CID 56633431

IUPAC(8R,9S,10R,13S,14S)-6-azido-10,13-dimethyl-2-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC#CCC1C[C@@]2(C)C(=CC1=O)C(N=[N+]=[N-])C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H27N3O2/c1-4-5-13-12-22(3)16-8-9-21(2)15(6-7-20(21)27)14(16)10-18(24-25-23)17(22)11-19(13)26/h1,11,13-16,18H,5-10,12H2,2-3H3/t13?,14-,15-,16-,18?,21-,22+/m0/s1
InChIKeyBUDNPSLNLAHTLH-HQOCZAFKSA-N
MW365.48 g/mol
LogP4.63
Rot. Bonds2

About (8R,9S,10R,13S,14S)-6-azido-10,13-dimethyl-2-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-6-azido-10,13-dimethyl-2-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 56633431) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-6-azido-10,13-dimethyl-2-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-6-azido-10,13-dimethyl-2-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID56633431
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(8R,9S,10R,13S,14S)-6-azido-10,13-dimethyl-2-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC#CCC1C[C@@]2(C)C(=CC1=O)C(N=[N+]=[N-])C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H27N3O2/c1-4-5-13-12-22(3)16-8-9-21(2)15(6-7-20(21)27)14(16)10-18(24-25-23)17(22)11-19(13)26/h1,11,13-16,18H,5-10,12H2,2-3H3/t13?,14-,15-,16-,18?,21-,22+/m0/s1
InChIKeyBUDNPSLNLAHTLH-HQOCZAFKSA-N
XLogP4.63
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(8R,9S,10R,13S,14S)-2,6-dibromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 54570979
(8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 21125678
(6S,8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 10686591
(8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 11681199
(6R,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 11842920
(6R,8R,9S,13S,14S)-6-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70987856
2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 4998366
(6R,8S,9S,10R,13S,14R)-6-bromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 159450314
(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
(3S,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 56630018
(2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 101378166
(6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 101354484

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-6-azido-10,13-dimethyl-2-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-6-azido-10,13-dimethyl-2-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 56633431) is (8R,9S,10R,13S,14S)-6-azido-10,13-dimethyl-2-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-6-azido-10,13-dimethyl-2-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-6-azido-10,13-dimethyl-2-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C#CCC1C[C@@]2(C)C(=CC1=O)C(N=[N+]=[N-])C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-6-azido-10,13-dimethyl-2-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is BUDNPSLNLAHTLH-HQOCZAFKSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-4-5-13-12-22(3)16-8-9-21(2)15(6-7-20(21)27)14(16)10-18(24-25-23)17(22)11-19(13)26/h1,11,13-16,18H,5-10,12H2,2-3H3/t13?,14-,15-,16-,18?,21-,22+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-6-azido-10,13-dimethyl-2-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-6-azido-10,13-dimethyl-2-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 365.48 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-6-azido-10,13-dimethyl-2-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 56633431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).