(13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C25H41N3O — CID 11662856

IUPAC(13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCC3c4ccc(NCCCNCCCCN)cc4CCC3C1CCC2O
InChIInChI=1S/C25H41N3O/c1-25-12-11-21-20-8-6-19(28-16-4-15-27-14-3-2-13-26)17-18(20)5-7-22(21)23(25)9-10-24(25)29/h6,8,17,21-24,27-29H,2-5,7,9-16,26H2,1H3/t21?,22?,23?,24?,25-/m0/s1
InChIKeyUADUFROWGGWDTL-ZIQQCPBXSA-N
MW399.62 g/mol
LogP4.03
Rot. Bonds9

About (13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 11662856) has the molecular formula C25H41N3O and a molecular weight of 399.62 g/mol. Its IUPAC name is (13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID11662856
Molecular FormulaC25H41N3O
Molecular Weight399.62 g/mol
Exact Mass399.32
IUPAC Name(13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCC3c4ccc(NCCCNCCCCN)cc4CCC3C1CCC2O
InChIInChI=1S/C25H41N3O/c1-25-12-11-21-20-8-6-19(28-16-4-15-27-14-3-2-13-26)17-18(20)5-7-22(21)23(25)9-10-24(25)29/h6,8,17,21-24,27-29H,2-5,7,9-16,26H2,1H3/t21?,22?,23?,24?,25-/m0/s1
InChIKeyUADUFROWGGWDTL-ZIQQCPBXSA-N
XLogP4.03
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8R,9S,13S,14S,17S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 13772403
4-Aminoestra-1,3,5(10)-trien-17beta-ol
CID 13371421
(8R,9S,13S,14S,17S)-3-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 259884
(8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 14558964
(8R,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 53325149
US20230322846, Example 33
CID 146628390
US20230322846, Example 202
CID 169292475
US20230322846, Example 201
CID 169292526
(8R,9S,13S,14S)-4-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 53321208
(1R,3aR,4R,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71720763
(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-anilinopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102530803
5,5,6-Trimethyl-3-[phenyl(phenylamino)methyl]bicyclo[2.2.1]heptan-2-ol
CID 602838

Frequently Asked Questions

What is the IUPAC name of (13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 11662856) is (13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CCC3c4ccc(NCCCNCCCCN)cc4CCC3C1CCC2O.
What is the InChIKey of (13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is UADUFROWGGWDTL-ZIQQCPBXSA-N. The full InChI is InChI=1S/C25H41N3O/c1-25-12-11-21-20-8-6-19(28-16-4-15-27-14-3-2-13-26)17-18(20)5-7-22(21)23(25)9-10-24(25)29/h6,8,17,21-24,27-29H,2-5,7,9-16,26H2,1H3/t21?,22?,23?,24?,25-/m0/s1.
What are the key properties of (13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 399.62 g/mol, XLogP of 4.03, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-3-[3-(4-aminobutylamino)propylamino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 11662856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).