methyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate

C33H48O6 — CID 102105275

IUPACmethyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate
SMILES[2H][C@]1(OC(C)=O)CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C(=O)[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C33H48O6/c1-18(2)24-25-20-10-11-22-30(6)14-13-23(39-19(3)34)29(4,5)21(30)12-15-32(22,8)31(20,7)16-17-33(25,28(37)38-9)27(36)26(24)35/h18,20-23H,10-17H2,1-9H3/t20-,21+,22-,23+,30+,31-,32-,33+/m1/s1/i23D
InChIKeySQNAVENFPQWCIW-YWYHEJQTSA-N
MW541.75 g/mol
LogP6.25
Rot. Bonds3

About methyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate

methyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate (PubChem CID 102105275) has the molecular formula C33H48O6 and a molecular weight of 541.75 g/mol. Its IUPAC name is methyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate
PubChem CID102105275
Molecular FormulaC33H48O6
Molecular Weight541.75 g/mol
Exact Mass541.35
IUPAC Namemethyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate
SMILES[2H][C@]1(OC(C)=O)CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C(=O)[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C33H48O6/c1-18(2)24-25-20-10-11-22-30(6)14-13-23(39-19(3)34)29(4,5)21(30)12-15-32(22,8)31(20,7)16-17-33(25,28(37)38-9)27(36)26(24)35/h18,20-23H,10-17H2,1-9H3/t20-,21+,22-,23+,30+,31-,32-,33+/m1/s1/i23D
InChIKeySQNAVENFPQWCIW-YWYHEJQTSA-N
XLogP6.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.75
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate with MolForge

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Related Compounds

methyl (3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 10117723
methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate
CID 15946958
[(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
[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 143827064
[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-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]chrysen-3a-yl]methyl acetate
CID 142285470
[(3aR,5aR,5bR,9S,11aR)-3a-(cyclopropylmethoxycarbonylamino)-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]chrysen-9-yl] acetate
CID 58206390
[3a-(1-acetyloxy-2-chloro-2-oxoethyl)-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]chrysen-9-yl] acetate
CID 123272725
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 58206568
[(3aR,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-4-yl)oxycarbonylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 70994239
2,2-dimethylpropanoyloxymethyl (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-9-acetyloxy-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-carboxylate
CID 91276936
[(5aR)-3a-[(3-ethanimidoyloxy-3-iminoprop-1-en-2-yl)amino]-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]chrysen-9-yl] acetate
CID 143827327
[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(4-chlorophenyl)methylcarbamoyl]-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]chrysen-9-yl] acetate
CID 70995193

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate?
The IUPAC name of methyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate (CID 102105275) is methyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate?
The canonical SMILES for methyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate is [2H][C@]1(OC(C)=O)CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C(=O)[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of methyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate?
The InChIKey is SQNAVENFPQWCIW-YWYHEJQTSA-N. The full InChI is InChI=1S/C33H48O6/c1-18(2)24-25-20-10-11-22-30(6)14-13-23(39-19(3)34)29(4,5)21(30)12-15-32(22,8)31(20,7)16-17-33(25,28(37)38-9)27(36)26(24)35/h18,20-23H,10-17H2,1-9H3/t20-,21+,22-,23+,30+,31-,32-,33+/m1/s1/i23D.
What are the key properties of methyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate?
methyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 541.75 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 102105275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).