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)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane

C32H68N2O3 — CID 144717367

IUPAC4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane
SMILESCC12CCCCC1CCC1C2CCC2(C)C(CCCCO)CCC12.CCC.CN.CO.COCCCN
InChIInChI=1S/C23H40O.C4H11NO.C3H8.CH5N.CH4O/c1-22-14-5-3-7-17(22)9-11-19-20-12-10-18(8-4-6-16-24)23(20,2)15-13-21(19)22;1-6-4-2-3-5;1-3-2;2*1-2/h17-21,24H,3-16H2,1-2H3;2-5H2,1H3;3H2,1-2H3;2H2,1H3;2H,1H3
InChIKeyCMOMMUYGWQLJBW-UHFFFAOYSA-N
MW528.91 g/mol
LogP6.78
Rot. Bonds7

About 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)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane

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)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane (PubChem CID 144717367) has the molecular formula C32H68N2O3 and a molecular weight of 528.91 g/mol. Its IUPAC name is 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)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane.

Molecular Properties

Compound Name4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane
PubChem CID144717367
Molecular FormulaC32H68N2O3
Molecular Weight528.91 g/mol
Exact Mass528.52
IUPAC Name4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane
SMILESCC12CCCCC1CCC1C2CCC2(C)C(CCCCO)CCC12.CCC.CN.CO.COCCCN
InChIInChI=1S/C23H40O.C4H11NO.C3H8.CH5N.CH4O/c1-22-14-5-3-7-17(22)9-11-19-20-12-10-18(8-4-6-16-24)23(20,2)15-13-21(19)22;1-6-4-2-3-5;1-3-2;2*1-2/h17-21,24H,3-16H2,1-2H3;2-5H2,1H3;3H2,1-2H3;2H2,1H3;2H,1H3
InChIKeyCMOMMUYGWQLJBW-UHFFFAOYSA-N
XLogP6.78
TPSA101.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.91
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane with MolForge

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Related Compounds

3-aminopropan-1-ol;(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;propane
CID 145022139
4-[(7R)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol;methanamine;methanol;propane
CID 144664041
tris(3-aminopropan-1-ol);N-[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)butyl]dodecan-1-amine
CID 145061843
4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol
CID 143658974
4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol
CID 166698786
N'-[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)butyl]propane-1,3-diamine
CID 142116099
(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158
(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145022140
(5R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154119295
(13R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanamine
CID 143162291
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
2-[(8S,9S,10S,13R,14S,17R)-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 acetate
CID 57260783

Frequently Asked Questions

What is the IUPAC name of 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)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane?
The IUPAC name of 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)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane (CID 144717367) is 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)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane.
What is the SMILES notation for 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)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane?
The canonical SMILES for 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)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane is CC12CCCCC1CCC1C2CCC2(C)C(CCCCO)CCC12.CCC.CN.CO.COCCCN.
What is the InChIKey of 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)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane?
The InChIKey is CMOMMUYGWQLJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O.C4H11NO.C3H8.CH5N.CH4O/c1-22-14-5-3-7-17(22)9-11-19-20-12-10-18(8-4-6-16-24)23(20,2)15-13-21(19)22;1-6-4-2-3-5;1-3-2;2*1-2/h17-21,24H,3-16H2,1-2H3;2-5H2,1H3;3H2,1-2H3;2H2,1H3;2H,1H3.
What are the key properties of 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)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane?
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)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane has a molecular weight of 528.91 g/mol, XLogP of 6.78, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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)butan-1-ol;methanamine;methanol;3-methoxypropan-1-amine;propane is sourced from PubChem (CID 144717367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).