3-[[(8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N,N-dimethylpropan-1-amine

C32H57NS2 — CID 164776928

IUPAC3-[[(8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N,N-dimethylpropan-1-amine
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4CC(SSCCCN(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C32H57NS2/c1-23(2)10-8-11-24(3)28-14-15-29-27-13-12-25-22-26(35-34-21-9-20-33(6)7)16-18-31(25,4)30(27)17-19-32(28,29)5/h12,23-24,26-30H,8-11,13-22H2,1-7H3/t24-,26?,27+,28-,29?,30+,31+,32-/m1/s1
InChIKeyAFLRFWCOLYVAGL-ONRZZFOZSA-N
MW519.95 g/mol
LogP9.73
Rot. Bonds11

About 3-[[(8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N,N-dimethylpropan-1-amine

3-[[(8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N,N-dimethylpropan-1-amine (PubChem CID 164776928) has the molecular formula C32H57NS2 and a molecular weight of 519.95 g/mol. Its IUPAC name is 3-[[(8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[[(8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N,N-dimethylpropan-1-amine
PubChem CID164776928
Molecular FormulaC32H57NS2
Molecular Weight519.95 g/mol
Exact Mass519.39
IUPAC Name3-[[(8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N,N-dimethylpropan-1-amine
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4CC(SSCCCN(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C32H57NS2/c1-23(2)10-8-11-24(3)28-14-15-29-27-13-12-25-22-26(35-34-21-9-20-33(6)7)16-18-31(25,4)30(27)17-19-32(28,29)5/h12,23-24,26-30H,8-11,13-22H2,1-7H3/t24-,26?,27+,28-,29?,30+,31+,32-/m1/s1
InChIKeyAFLRFWCOLYVAGL-ONRZZFOZSA-N
XLogP9.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.95
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N,N-dimethylpropan-1-amine with MolForge

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Related Compounds

3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91691492
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-methylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99574669
3-(2,2-dimethylbutyldisulfanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 170106632
10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentan-3-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 164904926
(3R,8S,9S,10R,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 125032284
(3R,8S,9R,10R,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 125032286
S-[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate
CID 124897636
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 155790537
(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 124784593
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163709884
(3R,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59204135
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142411423

Frequently Asked Questions

What is the IUPAC name of 3-[[(8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[[(8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N,N-dimethylpropan-1-amine (CID 164776928) is 3-[[(8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[[(8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[[(8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N,N-dimethylpropan-1-amine is CC(C)CCC[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4CC(SSCCCN(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 3-[[(8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N,N-dimethylpropan-1-amine?
The InChIKey is AFLRFWCOLYVAGL-ONRZZFOZSA-N. The full InChI is InChI=1S/C32H57NS2/c1-23(2)10-8-11-24(3)28-14-15-29-27-13-12-25-22-26(35-34-21-9-20-33(6)7)16-18-31(25,4)30(27)17-19-32(28,29)5/h12,23-24,26-30H,8-11,13-22H2,1-7H3/t24-,26?,27+,28-,29?,30+,31+,32-/m1/s1.
What are the key properties of 3-[[(8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N,N-dimethylpropan-1-amine?
3-[[(8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N,N-dimethylpropan-1-amine has a molecular weight of 519.95 g/mol, XLogP of 9.73, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 164776928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).