(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoic acid;N-(1-methyl-2H-tetrazol-3-yl)acetamide

C34H55N5O5 — CID 87249643

IUPAC(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoic acid;N-(1-methyl-2H-tetrazol-3-yl)acetamide
SMILESCC(=O)NN1N=CN(C)N1.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OO)CC1=O
InChIInChI=1S/C30H46O4.C4H9N5O/c1-18(2)23-20(31)17-30(25(32)34-33)16-15-28(6)19(24(23)30)9-10-22-27(5)13-8-12-26(3,4)21(27)11-14-29(22,28)7;1-4(10)6-9-5-3-8(2)7-9/h18-19,21-22,33H,8-17H2,1-7H3;3,7H,1-2H3,(H,6,10)/t19-,21+,22-,27+,28-,29-,30-;/m1./s1
InChIKeyXOZBMZWHHBVKKK-DWPCJCTMSA-N
MW613.84 g/mol
LogP6.02
Rot. Bonds3

About (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoic acid;N-(1-methyl-2H-tetrazol-3-yl)acetamide

(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoic acid;N-(1-methyl-2H-tetrazol-3-yl)acetamide (PubChem CID 87249643) has the molecular formula C34H55N5O5 and a molecular weight of 613.84 g/mol. Its IUPAC name is (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoic acid;N-(1-methyl-2H-tetrazol-3-yl)acetamide.

Molecular Properties

Compound Name(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoic acid;N-(1-methyl-2H-tetrazol-3-yl)acetamide
PubChem CID87249643
Molecular FormulaC34H55N5O5
Molecular Weight613.84 g/mol
Exact Mass613.42
IUPAC Name(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoic acid;N-(1-methyl-2H-tetrazol-3-yl)acetamide
SMILESCC(=O)NN1N=CN(C)N1.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OO)CC1=O
InChIInChI=1S/C30H46O4.C4H9N5O/c1-18(2)23-20(31)17-30(25(32)34-33)16-15-28(6)19(24(23)30)9-10-22-27(5)13-8-12-26(3,4)21(27)11-14-29(22,28)7;1-4(10)6-9-5-3-8(2)7-9/h18-19,21-22,33H,8-17H2,1-7H3;3,7H,1-2H3,(H,6,10)/t19-,21+,22-,27+,28-,29-,30-;/m1./s1
InChIKeyXOZBMZWHHBVKKK-DWPCJCTMSA-N
XLogP6.02
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.84
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoic acid;N-(1-methyl-2H-tetrazol-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoic acid;N-(1-methyl-2H-tetrazol-3-yl)acetamide?
The IUPAC name of (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoic acid;N-(1-methyl-2H-tetrazol-3-yl)acetamide (CID 87249643) is (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoic acid;N-(1-methyl-2H-tetrazol-3-yl)acetamide.
What is the SMILES notation for (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoic acid;N-(1-methyl-2H-tetrazol-3-yl)acetamide?
The canonical SMILES for (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoic acid;N-(1-methyl-2H-tetrazol-3-yl)acetamide is CC(=O)NN1N=CN(C)N1.CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OO)CC1=O.
What is the InChIKey of (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoic acid;N-(1-methyl-2H-tetrazol-3-yl)acetamide?
The InChIKey is XOZBMZWHHBVKKK-DWPCJCTMSA-N. The full InChI is InChI=1S/C30H46O4.C4H9N5O/c1-18(2)23-20(31)17-30(25(32)34-33)16-15-28(6)19(24(23)30)9-10-22-27(5)13-8-12-26(3,4)21(27)11-14-29(22,28)7;1-4(10)6-9-5-3-8(2)7-9/h18-19,21-22,33H,8-17H2,1-7H3;3,7H,1-2H3,(H,6,10)/t19-,21+,22-,27+,28-,29-,30-;/m1./s1.
What are the key properties of (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoic acid;N-(1-methyl-2H-tetrazol-3-yl)acetamide?
(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoic acid;N-(1-methyl-2H-tetrazol-3-yl)acetamide has a molecular weight of 613.84 g/mol, XLogP of 6.02, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,5bR,7aS,11aS,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboperoxoic acid;N-(1-methyl-2H-tetrazol-3-yl)acetamide is sourced from PubChem (CID 87249643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).