(2R,4aR,10aR)-2-cyclopropyl-1-ethyl-2,7-dihydroxy-1,4,4a,9,10,10a-hexahydrophenanthren-3-one

C19H24O3 — CID 68832214

IUPAC(2R,4aR,10aR)-2-cyclopropyl-1-ethyl-2,7-dihydroxy-1,4,4a,9,10,10a-hexahydrophenanthren-3-one
SMILESCCC1[C@@H]2CCc3cc(O)ccc3[C@@H]2CC(=O)[C@@]1(O)C1CC1
InChIInChI=1S/C19H24O3/c1-2-17-15-7-3-11-9-13(20)6-8-14(11)16(15)10-18(21)19(17,22)12-4-5-12/h6,8-9,12,15-17,20,22H,2-5,7,10H2,1H3/t15-,16+,17?,19-/m1/s1
InChIKeyBQIXODZINUUUJO-SUTQANCOSA-N
MW300.40 g/mol
LogP3.18
Rot. Bonds2

About (2R,4aR,10aR)-2-cyclopropyl-1-ethyl-2,7-dihydroxy-1,4,4a,9,10,10a-hexahydrophenanthren-3-one

(2R,4aR,10aR)-2-cyclopropyl-1-ethyl-2,7-dihydroxy-1,4,4a,9,10,10a-hexahydrophenanthren-3-one (PubChem CID 68832214) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2R,4aR,10aR)-2-cyclopropyl-1-ethyl-2,7-dihydroxy-1,4,4a,9,10,10a-hexahydrophenanthren-3-one.

Molecular Properties

Compound Name(2R,4aR,10aR)-2-cyclopropyl-1-ethyl-2,7-dihydroxy-1,4,4a,9,10,10a-hexahydrophenanthren-3-one
PubChem CID68832214
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(2R,4aR,10aR)-2-cyclopropyl-1-ethyl-2,7-dihydroxy-1,4,4a,9,10,10a-hexahydrophenanthren-3-one
SMILESCCC1[C@@H]2CCc3cc(O)ccc3[C@@H]2CC(=O)[C@@]1(O)C1CC1
InChIInChI=1S/C19H24O3/c1-2-17-15-7-3-11-9-13(20)6-8-14(11)16(15)10-18(21)19(17,22)12-4-5-12/h6,8-9,12,15-17,20,22H,2-5,7,10H2,1H3/t15-,16+,17?,19-/m1/s1
InChIKeyBQIXODZINUUUJO-SUTQANCOSA-N
XLogP3.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 21118274
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(8R,9S,12R,13R,14S)-3,12-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22295796
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-one
CID 22294729
(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 22967916
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8R,9S,13S,14R,15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
CID 71271315
(8R,9S,13S,14R,15S)-15-(1-aminobutyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 66623924
(8S,9S,13S,14S,17S)-11-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53326332
(8S)-15-hydroxy-8-methyltetracyclo[9.8.0.02,8.012,17]nonadeca-12(17),13,15-trien-7-one
CID 58592182

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10aR)-2-cyclopropyl-1-ethyl-2,7-dihydroxy-1,4,4a,9,10,10a-hexahydrophenanthren-3-one?
The IUPAC name of (2R,4aR,10aR)-2-cyclopropyl-1-ethyl-2,7-dihydroxy-1,4,4a,9,10,10a-hexahydrophenanthren-3-one (CID 68832214) is (2R,4aR,10aR)-2-cyclopropyl-1-ethyl-2,7-dihydroxy-1,4,4a,9,10,10a-hexahydrophenanthren-3-one.
What is the SMILES notation for (2R,4aR,10aR)-2-cyclopropyl-1-ethyl-2,7-dihydroxy-1,4,4a,9,10,10a-hexahydrophenanthren-3-one?
The canonical SMILES for (2R,4aR,10aR)-2-cyclopropyl-1-ethyl-2,7-dihydroxy-1,4,4a,9,10,10a-hexahydrophenanthren-3-one is CCC1[C@@H]2CCc3cc(O)ccc3[C@@H]2CC(=O)[C@@]1(O)C1CC1.
What is the InChIKey of (2R,4aR,10aR)-2-cyclopropyl-1-ethyl-2,7-dihydroxy-1,4,4a,9,10,10a-hexahydrophenanthren-3-one?
The InChIKey is BQIXODZINUUUJO-SUTQANCOSA-N. The full InChI is InChI=1S/C19H24O3/c1-2-17-15-7-3-11-9-13(20)6-8-14(11)16(15)10-18(21)19(17,22)12-4-5-12/h6,8-9,12,15-17,20,22H,2-5,7,10H2,1H3/t15-,16+,17?,19-/m1/s1.
What are the key properties of (2R,4aR,10aR)-2-cyclopropyl-1-ethyl-2,7-dihydroxy-1,4,4a,9,10,10a-hexahydrophenanthren-3-one?
(2R,4aR,10aR)-2-cyclopropyl-1-ethyl-2,7-dihydroxy-1,4,4a,9,10,10a-hexahydrophenanthren-3-one has a molecular weight of 300.40 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10aR)-2-cyclopropyl-1-ethyl-2,7-dihydroxy-1,4,4a,9,10,10a-hexahydrophenanthren-3-one is sourced from PubChem (CID 68832214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).