[(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate

C34H54N2O4 — CID 138660443

IUPAC[(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@]3(C)C4CC[C@@]5(C)CC[C@](C)(C(=O)NCCCN)C[C@H]5C4=CC(=O)C32)C1(C)C
InChIInChI=1S/C34H54N2O4/c1-21(37)40-27-11-14-34(7)26(30(27,2)3)10-13-33(6)23-9-12-31(4)15-16-32(5,29(39)36-18-8-17-35)20-24(31)22(23)19-25(38)28(33)34/h19,23-24,26-28H,8-18,20,35H2,1-7H3,(H,36,39)/t23?,24-,26?,27-,28?,31-,32-,33-,34-/m0/s1
InChIKeyGAQJRJZXVDSXIS-KDAHYDRDSA-N
MW554.82 g/mol
LogP5.97
Rot. Bonds5

About [(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate

[(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate (PubChem CID 138660443) has the molecular formula C34H54N2O4 and a molecular weight of 554.82 g/mol. Its IUPAC name is [(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate
PubChem CID138660443
Molecular FormulaC34H54N2O4
Molecular Weight554.82 g/mol
Exact Mass554.41
IUPAC Name[(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@]3(C)C4CC[C@@]5(C)CC[C@](C)(C(=O)NCCCN)C[C@H]5C4=CC(=O)C32)C1(C)C
InChIInChI=1S/C34H54N2O4/c1-21(37)40-27-11-14-34(7)26(30(27,2)3)10-13-33(6)23-9-12-31(4)15-16-32(5,29(39)36-18-8-17-35)20-24(31)22(23)19-25(38)28(33)34/h19,23-24,26-28H,8-18,20,35H2,1-7H3,(H,36,39)/t23?,24-,26?,27-,28?,31-,32-,33-,34-/m0/s1
InChIKeyGAQJRJZXVDSXIS-KDAHYDRDSA-N
XLogP5.97
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.82
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate with MolForge

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Related Compounds

[(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,8a,11,14b-hexamethyl-11-(methylsulfanylcarbamoyl)-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 163867346
[(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,11,14b-pentamethyl-11-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-14-oxo-2,3,4a,5,6,6b,7,8,8a,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 155445383
methyl (2S)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate
CID 142168483
potassium 2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]ethanesulfonate
CID 71677478
methyl 3-[9-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]nonanoylamino]propanoate
CID 15427780
[2-[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-2-yl]-2-oxoethyl] acetate
CID 71677526
[(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-(benzylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 129449318
[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bS)-11-(benzylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 94855516
[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-(benzylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 94855514
(2S,4aS,6bS,8aR,12aS)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylic acid
CID 167110171
[(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 134815278
methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-4-methylpentanoate
CID 52953128

Frequently Asked Questions

What is the IUPAC name of [(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate?
The IUPAC name of [(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate (CID 138660443) is [(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate.
What is the SMILES notation for [(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate?
The canonical SMILES for [(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@]3(C)C4CC[C@@]5(C)CC[C@](C)(C(=O)NCCCN)C[C@H]5C4=CC(=O)C32)C1(C)C.
What is the InChIKey of [(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate?
The InChIKey is GAQJRJZXVDSXIS-KDAHYDRDSA-N. The full InChI is InChI=1S/C34H54N2O4/c1-21(37)40-27-11-14-34(7)26(30(27,2)3)10-13-33(6)23-9-12-31(4)15-16-32(5,29(39)36-18-8-17-35)20-24(31)22(23)19-25(38)28(33)34/h19,23-24,26-28H,8-18,20,35H2,1-7H3,(H,36,39)/t23?,24-,26?,27-,28?,31-,32-,33-,34-/m0/s1.
What are the key properties of [(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate?
[(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate has a molecular weight of 554.82 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6aS,8aS,11S,12aR,14bS)-11-(3-aminopropylcarbamoyl)-4,4,6a,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate is sourced from PubChem (CID 138660443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).