N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine

C25H40N2O — CID 57229947

IUPACN'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N(C)CCCN(C)C)CC[C@@H]12
InChIInChI=1S/C25H40N2O/c1-25-14-13-21-20-10-8-19(28-5)17-18(20)7-9-22(21)23(25)11-12-24(25)27(4)16-6-15-26(2)3/h8,10,17,21-24H,6-7,9,11-16H2,1-5H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyHKYVJPZZRXGHEQ-VAFBSOEGSA-N
MW384.61 g/mol
LogP4.80
Rot. Bonds6

About N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 57229947) has the molecular formula C25H40N2O and a molecular weight of 384.61 g/mol. Its IUPAC name is N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID57229947
Molecular FormulaC25H40N2O
Molecular Weight384.61 g/mol
Exact Mass384.31
IUPAC NameN'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N(C)CCCN(C)C)CC[C@@H]12
InChIInChI=1S/C25H40N2O/c1-25-14-13-21-20-10-8-19(28-5)17-18(20)7-9-22(21)23(25)11-12-24(25)27(4)16-6-15-26(2)3/h8,10,17,21-24H,6-7,9,11-16H2,1-5H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyHKYVJPZZRXGHEQ-VAFBSOEGSA-N
XLogP4.80
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine with MolForge

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Related Compounds

N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 57227559
(8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide
CID 15224701
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
[(9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 117066509
[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 95561895
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol
CID 145003626
(8S,9S,13S,14S,17S)-17-ethynyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 22797581
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 10871617

Frequently Asked Questions

What is the IUPAC name of N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine (CID 57229947) is N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N(C)CCCN(C)C)CC[C@@H]12.
What is the InChIKey of N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is HKYVJPZZRXGHEQ-VAFBSOEGSA-N. The full InChI is InChI=1S/C25H40N2O/c1-25-14-13-21-20-10-8-19(28-5)17-18(20)7-9-22(21)23(25)11-12-24(25)27(4)16-6-15-26(2)3/h8,10,17,21-24H,6-7,9,11-16H2,1-5H3/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 384.61 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 57229947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).