(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide

C33H49N3O3S — CID 143826895

IUPAC(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
SMILESCc1nnc(NC(=O)[C@@]23CC[C@]4(C)C(CCC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@]54C)C2=C(C(C)C)C(=O)C3)s1
InChIInChI=1S/C33H49N3O3S/c1-18(2)25-21(37)17-33(27(39)34-28-36-35-19(3)40-28)16-15-31(7)20(26(25)33)9-10-23-30(6)13-12-24(38)29(4,5)22(30)11-14-32(23,31)8/h18,20,22-24,38H,9-17H2,1-8H3,(H,34,36,39)/t20?,22?,23?,24-,30-,31+,32+,33+/m0/s1
InChIKeyFRHUGHUTABXMMX-VLTWUMQZSA-N
MW567.84 g/mol
LogP7.13
Rot. Bonds3

About (3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide

(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide (PubChem CID 143826895) has the molecular formula C33H49N3O3S and a molecular weight of 567.84 g/mol. Its IUPAC name is (3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

Compound Name(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
PubChem CID143826895
Molecular FormulaC33H49N3O3S
Molecular Weight567.84 g/mol
Exact Mass567.35
IUPAC Name(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
SMILESCc1nnc(NC(=O)[C@@]23CC[C@]4(C)C(CCC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@]54C)C2=C(C(C)C)C(=O)C3)s1
InChIInChI=1S/C33H49N3O3S/c1-18(2)25-21(37)17-33(27(39)34-28-36-35-19(3)40-28)16-15-31(7)20(26(25)33)9-10-23-30(6)13-12-24(38)29(4,5)22(30)11-14-32(23,31)8/h18,20,22-24,38H,9-17H2,1-8H3,(H,34,36,39)/t20?,22?,23?,24-,30-,31+,32+,33+/m0/s1
InChIKeyFRHUGHUTABXMMX-VLTWUMQZSA-N
XLogP7.13
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.84
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide?
The IUPAC name of (3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide (CID 143826895) is (3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide.
What is the SMILES notation for (3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide?
The canonical SMILES for (3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide is Cc1nnc(NC(=O)[C@@]23CC[C@]4(C)C(CCC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@]54C)C2=C(C(C)C)C(=O)C3)s1.
What is the InChIKey of (3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide?
The InChIKey is FRHUGHUTABXMMX-VLTWUMQZSA-N. The full InChI is InChI=1S/C33H49N3O3S/c1-18(2)25-21(37)17-33(27(39)34-28-36-35-19(3)40-28)16-15-31(7)20(26(25)33)9-10-23-30(6)13-12-24(38)29(4,5)22(30)11-14-32(23,31)8/h18,20,22-24,38H,9-17H2,1-8H3,(H,34,36,39)/t20?,22?,23?,24-,30-,31+,32+,33+/m0/s1.
What are the key properties of (3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide?
(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 567.84 g/mol, XLogP of 7.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 143826895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).