[(3aS,5aS,5bR,9S,11aR,11bR,13aR)-13a-amino-5a,5b,8,8,11a-pentamethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate

C33H53NO3 — CID 89409878

IUPAC[(3aS,5aS,5bR,9S,11aR,11bR,13aR)-13a-amino-5a,5b,8,8,11a-pentamethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC[C@]2(N)C4=C(C(C)C)CC[C@]4(C4CO4)CC[C@]23C)C1(C)C
InChIInChI=1S/C33H53NO3/c1-20(2)22-9-15-32(26-19-36-26)18-17-31(8)30(7)14-10-23-28(4,5)25(37-21(3)35)12-13-29(23,6)24(30)11-16-33(31,34)27(22)32/h20,23-26H,9-19,34H2,1-8H3/t23?,24-,25+,26?,29+,30-,31+,32-,33+/m1/s1
InChIKeyBUFFYUKHOIJXRC-JQUMXLBWSA-N
MW511.79 g/mol
LogP7.20
Rot. Bonds3

About [(3aS,5aS,5bR,9S,11aR,11bR,13aR)-13a-amino-5a,5b,8,8,11a-pentamethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate

[(3aS,5aS,5bR,9S,11aR,11bR,13aR)-13a-amino-5a,5b,8,8,11a-pentamethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate (PubChem CID 89409878) has the molecular formula C33H53NO3 and a molecular weight of 511.79 g/mol. Its IUPAC name is [(3aS,5aS,5bR,9S,11aR,11bR,13aR)-13a-amino-5a,5b,8,8,11a-pentamethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate.

Molecular Properties

Compound Name[(3aS,5aS,5bR,9S,11aR,11bR,13aR)-13a-amino-5a,5b,8,8,11a-pentamethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate
PubChem CID89409878
Molecular FormulaC33H53NO3
Molecular Weight511.79 g/mol
Exact Mass511.40
IUPAC Name[(3aS,5aS,5bR,9S,11aR,11bR,13aR)-13a-amino-5a,5b,8,8,11a-pentamethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC[C@]2(N)C4=C(C(C)C)CC[C@]4(C4CO4)CC[C@]23C)C1(C)C
InChIInChI=1S/C33H53NO3/c1-20(2)22-9-15-32(26-19-36-26)18-17-31(8)30(7)14-10-23-28(4,5)25(37-21(3)35)12-13-29(23,6)24(30)11-16-33(31,34)27(22)32/h20,23-26H,9-19,34H2,1-8H3/t23?,24-,25+,26?,29+,30-,31+,32-,33+/m1/s1
InChIKeyBUFFYUKHOIJXRC-JQUMXLBWSA-N
XLogP7.20
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.79
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3aS,5aS,5bR,9S,11aR,11bR,13aR)-13a-amino-5a,5b,8,8,11a-pentamethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate with MolForge

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Related Compounds

[(3aS,5aR,7aR,9S,11aR,11bR,13aS)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 163472258
[(5S,8R,9S,10R,13R,14R,17R)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 129317146
[(3R,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70698233
[(1R,4R,5R,8S,10S,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134378
[(1R,4R,5R,8S,10R,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134379
[(1R,4R,5R,8S,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 51722329
[(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98657101
[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylpiperazin-1-yl)acetyl]-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 77445767
[(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 11944896
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 58206611
[(3aS,5aR,7aR,9S,11aR,11bR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 88915573
[(3R,4aR,6aS,6aR,6bR,8aS,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate
CID 162971155

Frequently Asked Questions

What is the IUPAC name of [(3aS,5aS,5bR,9S,11aR,11bR,13aR)-13a-amino-5a,5b,8,8,11a-pentamethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate?
The IUPAC name of [(3aS,5aS,5bR,9S,11aR,11bR,13aR)-13a-amino-5a,5b,8,8,11a-pentamethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate (CID 89409878) is [(3aS,5aS,5bR,9S,11aR,11bR,13aR)-13a-amino-5a,5b,8,8,11a-pentamethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate.
What is the SMILES notation for [(3aS,5aS,5bR,9S,11aR,11bR,13aR)-13a-amino-5a,5b,8,8,11a-pentamethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate?
The canonical SMILES for [(3aS,5aS,5bR,9S,11aR,11bR,13aR)-13a-amino-5a,5b,8,8,11a-pentamethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CC[C@]2(N)C4=C(C(C)C)CC[C@]4(C4CO4)CC[C@]23C)C1(C)C.
What is the InChIKey of [(3aS,5aS,5bR,9S,11aR,11bR,13aR)-13a-amino-5a,5b,8,8,11a-pentamethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate?
The InChIKey is BUFFYUKHOIJXRC-JQUMXLBWSA-N. The full InChI is InChI=1S/C33H53NO3/c1-20(2)22-9-15-32(26-19-36-26)18-17-31(8)30(7)14-10-23-28(4,5)25(37-21(3)35)12-13-29(23,6)24(30)11-16-33(31,34)27(22)32/h20,23-26H,9-19,34H2,1-8H3/t23?,24-,25+,26?,29+,30-,31+,32-,33+/m1/s1.
What are the key properties of [(3aS,5aS,5bR,9S,11aR,11bR,13aR)-13a-amino-5a,5b,8,8,11a-pentamethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate?
[(3aS,5aS,5bR,9S,11aR,11bR,13aR)-13a-amino-5a,5b,8,8,11a-pentamethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate has a molecular weight of 511.79 g/mol, XLogP of 7.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aS,5bR,9S,11aR,11bR,13aR)-13a-amino-5a,5b,8,8,11a-pentamethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate is sourced from PubChem (CID 89409878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).