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

C40H66N2O4 — CID 11512957

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@H](NC(=O)OC(C)(C)C)C(C)(C)[C@@H]2CC[C@]13C
InChIInChI=1S/C40H66N2O4/c1-33(2,3)45-31(43)41-25-36(9)20-21-37(10)22-23-39(12)26(27(37)24-36)14-15-29-38(11)18-17-30(42-32(44)46-34(4,5)6)35(7,8)28(38)16-19-40(29,39)13/h14-15,28-30H,16-25H2,1-13H3,(H,41,43)(H,42,44)/t28-,29+,30-,36-,37+,38-,39+,40+/m0/s1
InChIKeyUGMLBEAQLRNVEN-UBFWQEQCSA-N
MW638.98 g/mol
LogP10.13
Rot. Bonds3

About 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

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 (PubChem CID 11512957) has the molecular formula C40H66N2O4 and a molecular weight of 638.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID11512957
Molecular FormulaC40H66N2O4
Molecular Weight638.98 g/mol
Exact Mass638.50
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@H](NC(=O)OC(C)(C)C)C(C)(C)[C@@H]2CC[C@]13C
InChIInChI=1S/C40H66N2O4/c1-33(2,3)45-31(43)41-25-36(9)20-21-37(10)22-23-39(12)26(27(37)24-36)14-15-29-38(11)18-17-30(42-32(44)46-34(4,5)6)35(7,8)28(38)16-19-40(29,39)13/h14-15,28-30H,16-25H2,1-13H3,(H,41,43)(H,42,44)/t28-,29+,30-,36-,37+,38-,39+,40+/m0/s1
InChIKeyUGMLBEAQLRNVEN-UBFWQEQCSA-N
XLogP10.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.98
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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[(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
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(3S,4aR,6aR,6aS,6bR,8aR,10R,12aS)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@H](NC(=O)OC(C)(C)C)C(C)(C)[C@@H]2CC[C@]13C.
What is the InChIKey of 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?
The InChIKey is UGMLBEAQLRNVEN-UBFWQEQCSA-N. The full InChI is InChI=1S/C40H66N2O4/c1-33(2,3)45-31(43)41-25-36(9)20-21-37(10)22-23-39(12)26(27(37)24-36)14-15-29-38(11)18-17-30(42-32(44)46-34(4,5)6)35(7,8)28(38)16-19-40(29,39)13/h14-15,28-30H,16-25H2,1-13H3,(H,41,43)(H,42,44)/t28-,29+,30-,36-,37+,38-,39+,40+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 638.98 g/mol, XLogP of 10.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11512957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).