(2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine

C45H58N2 — CID 88530231

IUPAC(2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine
SMILESC=C/C=C\C(C1CCCCC1)N1C/C(C2=CC3=C(CCCC3)C3C=CC=CC23)=C2/CCC=C/C2=C(\C)C2=CC=C([C@H](CC)CN)CC21
InChIInChI=1S/C45H58N2/c1-4-6-24-44(33-16-8-7-9-17-33)47-30-43(42-27-35-18-10-11-20-38(35)40-22-14-15-23-41(40)42)39-21-13-12-19-36(39)31(3)37-26-25-34(28-45(37)47)32(5-2)29-46/h4,6,12,14-15,19,22-27,32-33,40-41,44-45H,1,5,7-11,13,16-18,20-21,28-30,46H2,2-3H3/b24-6-,36-31-,43-39+/t32-,40?,41?,44?,45?/m1/s1
InChIKeySBNUAQQRAOIVLM-GBFCYUCESA-N
MW626.97 g/mol
LogP10.74
Rot. Bonds8

About (2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine

(2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine (PubChem CID 88530231) has the molecular formula C45H58N2 and a molecular weight of 626.97 g/mol. Its IUPAC name is (2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine.

Molecular Properties

Compound Name(2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine
PubChem CID88530231
Molecular FormulaC45H58N2
Molecular Weight626.97 g/mol
Exact Mass626.46
IUPAC Name(2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine
SMILESC=C/C=C\C(C1CCCCC1)N1C/C(C2=CC3=C(CCCC3)C3C=CC=CC23)=C2/CCC=C/C2=C(\C)C2=CC=C([C@H](CC)CN)CC21
InChIInChI=1S/C45H58N2/c1-4-6-24-44(33-16-8-7-9-17-33)47-30-43(42-27-35-18-10-11-20-38(35)40-22-14-15-23-41(40)42)39-21-13-12-19-36(39)31(3)37-26-25-34(28-45(37)47)32(5-2)29-46/h4,6,12,14-15,19,22-27,32-33,40-41,44-45H,1,5,7-11,13,16-18,20-21,28-30,46H2,2-3H3/b24-6-,36-31-,43-39+/t32-,40?,41?,44?,45?/m1/s1
InChIKeySBNUAQQRAOIVLM-GBFCYUCESA-N
XLogP10.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.97
LogP ≤ 510.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine?
The IUPAC name of (2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine (CID 88530231) is (2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine.
What is the SMILES notation for (2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine?
The canonical SMILES for (2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine is C=C/C=C\C(C1CCCCC1)N1C/C(C2=CC3=C(CCCC3)C3C=CC=CC23)=C2/CCC=C/C2=C(\C)C2=CC=C([C@H](CC)CN)CC21.
What is the InChIKey of (2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine?
The InChIKey is SBNUAQQRAOIVLM-GBFCYUCESA-N. The full InChI is InChI=1S/C45H58N2/c1-4-6-24-44(33-16-8-7-9-17-33)47-30-43(42-27-35-18-10-11-20-38(35)40-22-14-15-23-41(40)42)39-21-13-12-19-36(39)31(3)37-26-25-34(28-45(37)47)32(5-2)29-46/h4,6,12,14-15,19,22-27,32-33,40-41,44-45H,1,5,7-11,13,16-18,20-21,28-30,46H2,2-3H3/b24-6-,36-31-,43-39+/t32-,40?,41?,44?,45?/m1/s1.
What are the key properties of (2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine?
(2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine has a molecular weight of 626.97 g/mol, XLogP of 10.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine is sourced from PubChem (CID 88530231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).