(6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane

C38H59N — CID 143767435

IUPAC(6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane
SMILESC=C(C)[C@]1(C)CCC2(C)CCC3(C)C4=CC=c5c(cc(=C)c(N)c5C)C4(C)CC[C@@]3(C)C2C1.C=CCC.CC
InChIInChI=1S/C32H45N.C4H8.C2H6/c1-20(2)29(6)13-12-28(5)14-16-31(8)25-11-10-23-22(4)27(33)21(3)18-24(23)30(25,7)15-17-32(31,9)26(28)19-29;1-3-4-2;1-2/h10-11,18,26H,1,3,12-17,19,33H2,2,4-9H3;3H,1,4H2,2H3;1-2H3/t26?,28?,29-,30?,31?,32+;;/m1../s1
InChIKeyDDQPUIMVUQEESN-BXBQQQFGSA-N
MW529.90 g/mol
LogP9.56
Rot. Bonds2

About (6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane

(6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane (PubChem CID 143767435) has the molecular formula C38H59N and a molecular weight of 529.90 g/mol. Its IUPAC name is (6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane.

Molecular Properties

Compound Name(6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane
PubChem CID143767435
Molecular FormulaC38H59N
Molecular Weight529.90 g/mol
Exact Mass529.46
IUPAC Name(6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane
SMILESC=C(C)[C@]1(C)CCC2(C)CCC3(C)C4=CC=c5c(cc(=C)c(N)c5C)C4(C)CC[C@@]3(C)C2C1.C=CCC.CC
InChIInChI=1S/C32H45N.C4H8.C2H6/c1-20(2)29(6)13-12-28(5)14-16-31(8)25-11-10-23-22(4)27(33)21(3)18-24(23)30(25,7)15-17-32(31,9)26(28)19-29;1-3-4-2;1-2/h10-11,18,26H,1,3,12-17,19,33H2,2,4-9H3;3H,1,4H2,2H3;1-2H3/t26?,28?,29-,30?,31?,32+;;/m1../s1
InChIKeyDDQPUIMVUQEESN-BXBQQQFGSA-N
XLogP9.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.90
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 91160920
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(6aS,6bS,8aS,11R,12aR,14aR)-11-(1-aminoethenyl)-4,6a,6b,8a,11,14a-hexamethyl-3-(3-methylbut-2-enoxy)-7,8,9,10,12,12a,13,14-octahydropicen-2-one
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CID 58338790
[(6aS,6bS,8aS,11R,12aR,14aR)-11-acetyl-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] formate
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(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(diethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 134140787
(2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide
CID 165387067

Frequently Asked Questions

What is the IUPAC name of (6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane?
The IUPAC name of (6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane (CID 143767435) is (6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane.
What is the SMILES notation for (6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane?
The canonical SMILES for (6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane is C=C(C)[C@]1(C)CCC2(C)CCC3(C)C4=CC=c5c(cc(=C)c(N)c5C)C4(C)CC[C@@]3(C)C2C1.C=CCC.CC.
What is the InChIKey of (6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane?
The InChIKey is DDQPUIMVUQEESN-BXBQQQFGSA-N. The full InChI is InChI=1S/C32H45N.C4H8.C2H6/c1-20(2)29(6)13-12-28(5)14-16-31(8)25-11-10-23-22(4)27(33)21(3)18-24(23)30(25,7)15-17-32(31,9)26(28)19-29;1-3-4-2;1-2/h10-11,18,26H,1,3,12-17,19,33H2,2,4-9H3;3H,1,4H2,2H3;1-2H3/t26?,28?,29-,30?,31?,32+;;/m1../s1.
What are the key properties of (6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane?
(6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane has a molecular weight of 529.90 g/mol, XLogP of 9.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,11R)-4,6a,6b,8a,11,14a-hexamethyl-2-methylidene-11-prop-1-en-2-yl-7,8,9,10,12,12a,13,14-octahydropicen-3-amine;but-1-ene;ethane is sourced from PubChem (CID 143767435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).