(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine

C30H50N2 — CID 11669325

IUPAC(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine
SMILESCC1(C)[C@@H](N)CC[C@]2(C)[C@H]3C=CC4=C5C[C@@](C)(CN)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H50N2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8-9,22-24H,10-19,31-32H2,1-7H3/t22-,23+,24-,26-,27+,28-,29+,30+/m0/s1
InChIKeyQTLIGUBUJRUOJN-WVXDVJQESA-N
MW438.74 g/mol
LogP6.99
Rot. Bonds1

About (3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine

(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine (PubChem CID 11669325) has the molecular formula C30H50N2 and a molecular weight of 438.74 g/mol. Its IUPAC name is (3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine.

Molecular Properties

Compound Name(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine
PubChem CID11669325
Molecular FormulaC30H50N2
Molecular Weight438.74 g/mol
Exact Mass438.40
IUPAC Name(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine
SMILESCC1(C)[C@@H](N)CC[C@]2(C)[C@H]3C=CC4=C5C[C@@](C)(CN)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H50N2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8-9,22-24H,10-19,31-32H2,1-7H3/t22-,23+,24-,26-,27+,28-,29+,30+/m0/s1
InChIKeyQTLIGUBUJRUOJN-WVXDVJQESA-N
XLogP6.99
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine with MolForge

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Related Compounds

[(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate
CID 10009439
tert-butyl N-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl]carbamate
CID 11512957
2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid
CID 10008540
5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methoxycarbonyl]benzene-1,3-dicarboxylic acid
CID 11629265
[(3S,4aR,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl] acetate
CID 14137653
2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(2-carboxycyclopentene-1-carbonyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methoxycarbonyl]cyclopentene-1-carboxylic acid
CID 11600134
(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(3S,4aS,6aR,6bS,8aR,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71355895
2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid
CID 11599841
methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
CID 131751692
4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid
CID 172676699
[(2R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aS)-4,10-diacetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl acetate
CID 95370762
[(2R,4R,4aR,6aS,6aS,6bR,8aR,10R,12aS)-4,10-diacetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl acetate
CID 95796275

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine?
The IUPAC name of (3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine (CID 11669325) is (3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine.
What is the SMILES notation for (3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine?
The canonical SMILES for (3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine is CC1(C)[C@@H](N)CC[C@]2(C)[C@H]3C=CC4=C5C[C@@](C)(CN)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine?
The InChIKey is QTLIGUBUJRUOJN-WVXDVJQESA-N. The full InChI is InChI=1S/C30H50N2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8-9,22-24H,10-19,31-32H2,1-7H3/t22-,23+,24-,26-,27+,28-,29+,30+/m0/s1.
What are the key properties of (3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine?
(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine has a molecular weight of 438.74 g/mol, XLogP of 6.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine is sourced from PubChem (CID 11669325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).