(8S)-8-[1-[(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)methyl-ethenylamino]ethenyl]-4b,8-dimethyl-N-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine

C39H53N3 — CID 175611891

IUPAC(8S)-8-[1-[(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)methyl-ethenylamino]ethenyl]-4b,8-dimethyl-N-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine
SMILESC=CN(CC1CCCC2(C)c3cc(N)ccc3CCC12)C(=C)[C@@]1(C)CCCC2(C)c3cc(NC(=C)C)ccc3CCC21
InChIInChI=1S/C39H53N3/c1-8-42(25-30-11-9-20-38(6)33(30)18-14-28-12-16-31(40)23-34(28)38)27(4)37(5)21-10-22-39(7)35-24-32(41-26(2)3)17-13-29(35)15-19-36(37)39/h8,12-13,16-17,23-24,30,33,36,41H,1-2,4,9-11,14-15,18-22,25,40H2,3,5-7H3/t30?,33?,36?,37-,38?,39?/m1/s1
InChIKeyPYNWOYWAJQREOB-FZXWNLOBSA-N
MW563.87 g/mol
LogP9.50
Rot. Bonds7

About (8S)-8-[1-[(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)methyl-ethenylamino]ethenyl]-4b,8-dimethyl-N-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine

(8S)-8-[1-[(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)methyl-ethenylamino]ethenyl]-4b,8-dimethyl-N-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine (PubChem CID 175611891) has the molecular formula C39H53N3 and a molecular weight of 563.87 g/mol. Its IUPAC name is (8S)-8-[1-[(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)methyl-ethenylamino]ethenyl]-4b,8-dimethyl-N-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine.

Molecular Properties

Compound Name(8S)-8-[1-[(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)methyl-ethenylamino]ethenyl]-4b,8-dimethyl-N-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine
PubChem CID175611891
Molecular FormulaC39H53N3
Molecular Weight563.87 g/mol
Exact Mass563.42
IUPAC Name(8S)-8-[1-[(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)methyl-ethenylamino]ethenyl]-4b,8-dimethyl-N-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine
SMILESC=CN(CC1CCCC2(C)c3cc(N)ccc3CCC12)C(=C)[C@@]1(C)CCCC2(C)c3cc(NC(=C)C)ccc3CCC21
InChIInChI=1S/C39H53N3/c1-8-42(25-30-11-9-20-38(6)33(30)18-14-28-12-16-31(40)23-34(28)38)27(4)37(5)21-10-22-39(7)35-24-32(41-26(2)3)17-13-29(35)15-19-36(37)39/h8,12-13,16-17,23-24,30,33,36,41H,1-2,4,9-11,14-15,18-22,25,40H2,3,5-7H3/t30?,33?,36?,37-,38?,39?/m1/s1
InChIKeyPYNWOYWAJQREOB-FZXWNLOBSA-N
XLogP9.50
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.87
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S)-8-[1-[(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)methyl-ethenylamino]ethenyl]-4b,8-dimethyl-N-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-[1-[(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)methyl-ethenylamino]ethenyl]-4b,8-dimethyl-N-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine?
The IUPAC name of (8S)-8-[1-[(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)methyl-ethenylamino]ethenyl]-4b,8-dimethyl-N-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine (CID 175611891) is (8S)-8-[1-[(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)methyl-ethenylamino]ethenyl]-4b,8-dimethyl-N-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine.
What is the SMILES notation for (8S)-8-[1-[(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)methyl-ethenylamino]ethenyl]-4b,8-dimethyl-N-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine?
The canonical SMILES for (8S)-8-[1-[(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)methyl-ethenylamino]ethenyl]-4b,8-dimethyl-N-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine is C=CN(CC1CCCC2(C)c3cc(N)ccc3CCC12)C(=C)[C@@]1(C)CCCC2(C)c3cc(NC(=C)C)ccc3CCC21.
What is the InChIKey of (8S)-8-[1-[(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)methyl-ethenylamino]ethenyl]-4b,8-dimethyl-N-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine?
The InChIKey is PYNWOYWAJQREOB-FZXWNLOBSA-N. The full InChI is InChI=1S/C39H53N3/c1-8-42(25-30-11-9-20-38(6)33(30)18-14-28-12-16-31(40)23-34(28)38)27(4)37(5)21-10-22-39(7)35-24-32(41-26(2)3)17-13-29(35)15-19-36(37)39/h8,12-13,16-17,23-24,30,33,36,41H,1-2,4,9-11,14-15,18-22,25,40H2,3,5-7H3/t30?,33?,36?,37-,38?,39?/m1/s1.
What are the key properties of (8S)-8-[1-[(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)methyl-ethenylamino]ethenyl]-4b,8-dimethyl-N-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine?
(8S)-8-[1-[(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)methyl-ethenylamino]ethenyl]-4b,8-dimethyl-N-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine has a molecular weight of 563.87 g/mol, XLogP of 9.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[1-[(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)methyl-ethenylamino]ethenyl]-4b,8-dimethyl-N-prop-1-en-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-amine is sourced from PubChem (CID 175611891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).