(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

C23H40N2O2 — CID 87574305

IUPAC(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCC1(C)/C(=N/OCCN)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C23H40N2O2/c1-21(2)18-7-5-15-16-6-8-20(26)23(16,4)11-9-17(15)22(18,3)12-10-19(21)25-27-14-13-24/h15-18,20,26H,5-14,24H2,1-4H3/b25-19+/t15-,16-,17+,18?,20?,22+,23-/m0/s1
InChIKeyNECXIWZZCRSJBN-BWTBDHLSSA-N
MW376.59 g/mol
LogP4.36
Rot. Bonds3

About (3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 87574305) has the molecular formula C23H40N2O2 and a molecular weight of 376.59 g/mol. Its IUPAC name is (3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID87574305
Molecular FormulaC23H40N2O2
Molecular Weight376.59 g/mol
Exact Mass376.31
IUPAC Name(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCC1(C)/C(=N/OCCN)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C23H40N2O2/c1-21(2)18-7-5-15-16-6-8-20(26)23(16,4)11-9-17(15)22(18,3)12-10-19(21)25-27-14-13-24/h15-18,20,26H,5-14,24H2,1-4H3/b25-19+/t15-,16-,17+,18?,20?,22+,23-/m0/s1
InChIKeyNECXIWZZCRSJBN-BWTBDHLSSA-N
XLogP4.36
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(3E,8R,9S,10R,13S,14S,17S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 25260797
(3Z,10S,13S,17R)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 51030676
(4S,8R,9S,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-4-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 87553545
(5R,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;but-2-enedioic acid
CID 160555405
(3E,8R,9S,10R,13S,14S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid
CID 87553249
(3Z,5S,6S,10R,13S,17S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol
CID 59890136
3-(3-aminopropoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 75600429
(3E,5R,8R,9S,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-17-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11035839
(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 25262826
9H-fluoren-9-ylmethyl N-[2-[[(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]carbamate
CID 123592032
3-(3-aminopropylsulfinyl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 123894361
bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate
CID 87553570

Frequently Asked Questions

What is the IUPAC name of (3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 87574305) is (3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is CC1(C)/C(=N/OCCN)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of (3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is NECXIWZZCRSJBN-BWTBDHLSSA-N. The full InChI is InChI=1S/C23H40N2O2/c1-21(2)18-7-5-15-16-6-8-20(26)23(16,4)11-9-17(15)22(18,3)12-10-19(21)25-27-14-13-24/h15-18,20,26H,5-14,24H2,1-4H3/b25-19+/t15-,16-,17+,18?,20?,22+,23-/m0/s1.
What are the key properties of (3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 376.59 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 87574305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).