2-[(6S,9S,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine;formaldehyde;4-(4-hydroxysulfanyl-N-methylanilino)butanal

C35H58N2O3S — CID 145164914

IUPAC2-[(6S,9S,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine;formaldehyde;4-(4-hydroxysulfanyl-N-methylanilino)butanal
SMILESC=O.CC[C@H]1CC2C3CC[C@H](CCN)C3(C)CC[C@@H]2C2(C)CCCCC12.CN(CCCC=O)c1ccc(SO)cc1
InChIInChI=1S/C23H41N.C11H15NO2S.CH2O/c1-4-16-15-18-20-9-8-17(11-14-24)22(20,2)13-10-21(18)23(3)12-6-5-7-19(16)23;1-12(8-2-3-9-13)10-4-6-11(15-14)7-5-10;1-2/h16-21H,4-15,24H2,1-3H3;4-7,9,14H,2-3,8H2,1H3;1H2/t16-,17+,18?,19?,20?,21-,22?,23?;;/m0../s1
InChIKeyBELOZGPYNNASEH-IYVIHXSHSA-N
MW586.93 g/mol
LogP8.50
Rot. Bonds9

About 2-[(6S,9S,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine;formaldehyde;4-(4-hydroxysulfanyl-N-methylanilino)butanal

2-[(6S,9S,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine;formaldehyde;4-(4-hydroxysulfanyl-N-methylanilino)butanal (PubChem CID 145164914) has the molecular formula C35H58N2O3S and a molecular weight of 586.93 g/mol. Its IUPAC name is 2-[(6S,9S,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine;formaldehyde;4-(4-hydroxysulfanyl-N-methylanilino)butanal.

Molecular Properties

Compound Name2-[(6S,9S,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine;formaldehyde;4-(4-hydroxysulfanyl-N-methylanilino)butanal
PubChem CID145164914
Molecular FormulaC35H58N2O3S
Molecular Weight586.93 g/mol
Exact Mass586.42
IUPAC Name2-[(6S,9S,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine;formaldehyde;4-(4-hydroxysulfanyl-N-methylanilino)butanal
SMILESC=O.CC[C@H]1CC2C3CC[C@H](CCN)C3(C)CC[C@@H]2C2(C)CCCCC12.CN(CCCC=O)c1ccc(SO)cc1
InChIInChI=1S/C23H41N.C11H15NO2S.CH2O/c1-4-16-15-18-20-9-8-17(11-14-24)22(20,2)13-10-21(18)23(3)12-6-5-7-19(16)23;1-12(8-2-3-9-13)10-4-6-11(15-14)7-5-10;1-2/h16-21H,4-15,24H2,1-3H3;4-7,9,14H,2-3,8H2,1H3;1H2/t16-,17+,18?,19?,20?,21-,22?,23?;;/m0../s1
InChIKeyBELOZGPYNNASEH-IYVIHXSHSA-N
XLogP8.50
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.93
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(6S,9S,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine;formaldehyde;4-(4-hydroxysulfanyl-N-methylanilino)butanal with MolForge

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Related Compounds

4-[4-[(6S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]sulfanylbenzoic acid
CID 145177433
(6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methyl formate
CID 145177951
N,N'-diamino-4-[(E)-4-[(6S,9S,17S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzenecarboximidamide
CID 145358577
3-[(6S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpropan-1-amine
CID 154973667
ethane;2-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl N-[[6-[butyl(ethyl)amino]-3-pyridinyl]sulfanyl]carbamate
CID 142450724
1-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-(3-fluorophenyl)sulfanylurea
CID 145089950
methyl (E)-4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-2-enoate
CID 142450674
3-cyclopropyl-5-[3-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-1H-1,2,4-triazole
CID 130380083
4-(6-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal
CID 145364643
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal;methanol
CID 177226509
ethane;4-[(6S,9S)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2,4-dioxazinan-4-yl)butan-1-one;methane
CID 145078345
(6S)-6-ethyl-10,13-dimethyl-17-[(2S)-3,3,4-trimethylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 174064037

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,9S,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine;formaldehyde;4-(4-hydroxysulfanyl-N-methylanilino)butanal?
The IUPAC name of 2-[(6S,9S,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine;formaldehyde;4-(4-hydroxysulfanyl-N-methylanilino)butanal (CID 145164914) is 2-[(6S,9S,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine;formaldehyde;4-(4-hydroxysulfanyl-N-methylanilino)butanal.
What is the SMILES notation for 2-[(6S,9S,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine;formaldehyde;4-(4-hydroxysulfanyl-N-methylanilino)butanal?
The canonical SMILES for 2-[(6S,9S,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine;formaldehyde;4-(4-hydroxysulfanyl-N-methylanilino)butanal is C=O.CC[C@H]1CC2C3CC[C@H](CCN)C3(C)CC[C@@H]2C2(C)CCCCC12.CN(CCCC=O)c1ccc(SO)cc1.
What is the InChIKey of 2-[(6S,9S,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine;formaldehyde;4-(4-hydroxysulfanyl-N-methylanilino)butanal?
The InChIKey is BELOZGPYNNASEH-IYVIHXSHSA-N. The full InChI is InChI=1S/C23H41N.C11H15NO2S.CH2O/c1-4-16-15-18-20-9-8-17(11-14-24)22(20,2)13-10-21(18)23(3)12-6-5-7-19(16)23;1-12(8-2-3-9-13)10-4-6-11(15-14)7-5-10;1-2/h16-21H,4-15,24H2,1-3H3;4-7,9,14H,2-3,8H2,1H3;1H2/t16-,17+,18?,19?,20?,21-,22?,23?;;/m0../s1.
What are the key properties of 2-[(6S,9S,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine;formaldehyde;4-(4-hydroxysulfanyl-N-methylanilino)butanal?
2-[(6S,9S,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine;formaldehyde;4-(4-hydroxysulfanyl-N-methylanilino)butanal has a molecular weight of 586.93 g/mol, XLogP of 8.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,9S,17R)-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine;formaldehyde;4-(4-hydroxysulfanyl-N-methylanilino)butanal is sourced from PubChem (CID 145164914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).