7-(4-amino-3-hydroxyhex-1-yn-3-yl)-7-methyl-5-prop-2-enyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one

C24H35NO2 — CID 142047712

IUPAC7-(4-amino-3-hydroxyhex-1-yn-3-yl)-7-methyl-5-prop-2-enyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
SMILESC#CC(O)(C(N)CC)C1(C)CC(CC=C)C2C3=C(CCC2C1)CC(=O)CC3
InChIInChI=1S/C24H35NO2/c1-5-8-17-14-23(4,24(27,7-3)21(25)6-2)15-18-10-9-16-13-19(26)11-12-20(16)22(17)18/h3,5,17-18,21-22,27H,1,6,8-15,25H2,2,4H3
InChIKeyVGFORMJUGAKSTM-UHFFFAOYSA-N
MW369.55 g/mol
LogP4.16
Rot. Bonds5

About 7-(4-amino-3-hydroxyhex-1-yn-3-yl)-7-methyl-5-prop-2-enyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one

7-(4-amino-3-hydroxyhex-1-yn-3-yl)-7-methyl-5-prop-2-enyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one (PubChem CID 142047712) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is 7-(4-amino-3-hydroxyhex-1-yn-3-yl)-7-methyl-5-prop-2-enyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one.

Molecular Properties

Compound Name7-(4-amino-3-hydroxyhex-1-yn-3-yl)-7-methyl-5-prop-2-enyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
PubChem CID142047712
Molecular FormulaC24H35NO2
Molecular Weight369.55 g/mol
Exact Mass369.27
IUPAC Name7-(4-amino-3-hydroxyhex-1-yn-3-yl)-7-methyl-5-prop-2-enyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
SMILESC#CC(O)(C(N)CC)C1(C)CC(CC=C)C2C3=C(CCC2C1)CC(=O)CC3
InChIInChI=1S/C24H35NO2/c1-5-8-17-14-23(4,24(27,7-3)21(25)6-2)15-18-10-9-16-13-19(26)11-12-20(16)22(17)18/h3,5,17-18,21-22,27H,1,6,8-15,25H2,2,4H3
InChIKeyVGFORMJUGAKSTM-UHFFFAOYSA-N
XLogP4.16
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(8R,9S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22852840
(8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7061271
ethane;methanol;(17S)-3-methoxy-13,17-dimethyl-11-prop-2-enyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 142111713
(4bS,8aR)-7-acetyl-7,8-diethyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 22791518
3,3-dimethyl-5-prop-2-enylcyclohexan-1-one
CID 130030499
(7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 42613213
(4aS,4bS,7R,8aS,10aR)-10a-hydroxy-7-(2-hydroxypropan-2-yl)-7-methyl-4a-prop-2-ynyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 18635339
(17Z)-17-ethylidene-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20660655
2-hydroxy-4-prop-2-enylcyclohex-2-en-1-one
CID 45082974
2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one
CID 70630753
(7R,8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124519220
(3S)-7-(methoxymethyl)-3,3a-dimethyl-5-prop-2-enyl-6-propyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-ol
CID 142047711

Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-3-hydroxyhex-1-yn-3-yl)-7-methyl-5-prop-2-enyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
The IUPAC name of 7-(4-amino-3-hydroxyhex-1-yn-3-yl)-7-methyl-5-prop-2-enyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one (CID 142047712) is 7-(4-amino-3-hydroxyhex-1-yn-3-yl)-7-methyl-5-prop-2-enyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one.
What is the SMILES notation for 7-(4-amino-3-hydroxyhex-1-yn-3-yl)-7-methyl-5-prop-2-enyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
The canonical SMILES for 7-(4-amino-3-hydroxyhex-1-yn-3-yl)-7-methyl-5-prop-2-enyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one is C#CC(O)(C(N)CC)C1(C)CC(CC=C)C2C3=C(CCC2C1)CC(=O)CC3.
What is the InChIKey of 7-(4-amino-3-hydroxyhex-1-yn-3-yl)-7-methyl-5-prop-2-enyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
The InChIKey is VGFORMJUGAKSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO2/c1-5-8-17-14-23(4,24(27,7-3)21(25)6-2)15-18-10-9-16-13-19(26)11-12-20(16)22(17)18/h3,5,17-18,21-22,27H,1,6,8-15,25H2,2,4H3.
What are the key properties of 7-(4-amino-3-hydroxyhex-1-yn-3-yl)-7-methyl-5-prop-2-enyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?
7-(4-amino-3-hydroxyhex-1-yn-3-yl)-7-methyl-5-prop-2-enyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one has a molecular weight of 369.55 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-3-hydroxyhex-1-yn-3-yl)-7-methyl-5-prop-2-enyl-1,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one is sourced from PubChem (CID 142047712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).