(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

C26H43NO — CID 165159901

IUPAC(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCC(C)=CCOC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H43NO/c1-17(2)12-15-28-18(3)22-8-9-23-21-7-6-19-16-20(27)10-13-25(19,4)24(21)11-14-26(22,23)5/h6,12,18,20-24H,7-11,13-16,27H2,1-5H3/t18?,20-,21-,22+,23-,24-,25-,26+/m0/s1
InChIKeyDIXFDVMSNVRRKK-BKHUXWMWSA-N
MW385.64 g/mol
LogP6.26
Rot. Bonds4

About (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine (PubChem CID 165159901) has the molecular formula C26H43NO and a molecular weight of 385.64 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID165159901
Molecular FormulaC26H43NO
Molecular Weight385.64 g/mol
Exact Mass385.33
IUPAC Name(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCC(C)=CCOC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H43NO/c1-17(2)12-15-28-18(3)22-8-9-23-21-7-6-19-16-20(27)10-13-25(19,4)24(21)11-14-26(22,23)5/h6,12,18,20-24H,7-11,13-16,27H2,1-5H3/t18?,20-,21-,22+,23-,24-,25-,26+/m0/s1
InChIKeyDIXFDVMSNVRRKK-BKHUXWMWSA-N
XLogP6.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.64
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine with MolForge

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Related Compounds

(1S)-1-[(3R,8S,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 13187316
(3R,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162965236
(3S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6432322
[(1R)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-dimethylsilanylium
CID 155599602
[(1S)-1-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]azanium
CID 11924034
(3S,8R,9R,10R,13S,14R,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162968203
1-[(3S,8S,9S,10R,13S,14R,17R)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162958158
1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-amino-2-oxoacetate
CID 170306281
(8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57153347
[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14332501
(2S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 67594654
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-7-hydroperoxy-5-propan-2-ylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102094446

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine (CID 165159901) is (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine is CC(C)=CCOC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The InChIKey is DIXFDVMSNVRRKK-BKHUXWMWSA-N. The full InChI is InChI=1S/C26H43NO/c1-17(2)12-15-28-18(3)22-8-9-23-21-7-6-19-16-20(27)10-13-25(19,4)24(21)11-14-26(22,23)5/h6,12,18,20-24H,7-11,13-16,27H2,1-5H3/t18?,20-,21-,22+,23-,24-,25-,26+/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine?
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine has a molecular weight of 385.64 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(3-methylbut-2-enoxy)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 165159901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).