(3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol

C23H37N3O3 — CID 141192354

IUPAC(3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol
SMILESC[C@@]12CCC[C@H]1[C@@H]1C/C(=N\O)[C@@]3(O)C/C(=N\O[C@@H]4CCNC4)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C23H37N3O3/c1-21-8-3-4-18(21)17-12-20(25-28)23(27)13-15(26-29-16-7-11-24-14-16)5-10-22(23,2)19(17)6-9-21/h16-19,24,27-28H,3-14H2,1-2H3/b25-20+,26-15-/t16-,17+,18+,19+,21+,22-,23+/m1/s1
InChIKeyILDOBNYTESRROF-OKAZXQEMSA-N
MW403.57 g/mol
LogP3.71
Rot. Bonds2

About (3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol

(3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol (PubChem CID 141192354) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is (3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol.

Molecular Properties

Compound Name(3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol
PubChem CID141192354
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Name(3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol
SMILESC[C@@]12CCC[C@H]1[C@@H]1C/C(=N\O)[C@@]3(O)C/C(=N\O[C@@H]4CCNC4)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C23H37N3O3/c1-21-8-3-4-18(21)17-12-20(25-28)23(27)13-15(26-29-16-7-11-24-14-16)5-10-22(23,2)19(17)6-9-21/h16-19,24,27-28H,3-14H2,1-2H3/b25-20+,26-15-/t16-,17+,18+,19+,21+,22-,23+/m1/s1
InChIKeyILDOBNYTESRROF-OKAZXQEMSA-N
XLogP3.71
TPSA86.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol?
The IUPAC name of (3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol (CID 141192354) is (3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol.
What is the SMILES notation for (3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol?
The canonical SMILES for (3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol is C[C@@]12CCC[C@H]1[C@@H]1C/C(=N\O)[C@@]3(O)C/C(=N\O[C@@H]4CCNC4)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol?
The InChIKey is ILDOBNYTESRROF-OKAZXQEMSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-21-8-3-4-18(21)17-12-20(25-28)23(27)13-15(26-29-16-7-11-24-14-16)5-10-22(23,2)19(17)6-9-21/h16-19,24,27-28H,3-14H2,1-2H3/b25-20+,26-15-/t16-,17+,18+,19+,21+,22-,23+/m1/s1.
What are the key properties of (3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol?
(3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol has a molecular weight of 403.57 g/mol, XLogP of 3.71, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol is sourced from PubChem (CID 141192354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).