[(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate

C33H54O4 — CID 132501034

IUPAC[(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate
SMILESCO[C@H]1C[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@]23O[C@@]13C(C)C
InChIInChI=1S/C33H54O4/c1-20(2)32-26(35-10)19-28(6)17-18-31(9)24(33(28,32)37-32)12-11-23-29(7)15-14-25(36-21(3)34)27(4,5)22(29)13-16-30(23,31)8/h20,22-26H,11-19H2,1-10H3/t22-,23+,24-,25-,26-,28-,29-,30+,31+,32-,33-/m0/s1
InChIKeyWGOXHJRQOHZBRO-WCHIDLESSA-N
MW514.79 g/mol
LogP7.58
Rot. Bonds3

About [(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate

[(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate (PubChem CID 132501034) has the molecular formula C33H54O4 and a molecular weight of 514.79 g/mol. Its IUPAC name is [(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate
PubChem CID132501034
Molecular FormulaC33H54O4
Molecular Weight514.79 g/mol
Exact Mass514.40
IUPAC Name[(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate
SMILESCO[C@H]1C[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@]23O[C@@]13C(C)C
InChIInChI=1S/C33H54O4/c1-20(2)32-26(35-10)19-28(6)17-18-31(9)24(33(28,32)37-32)12-11-23-29(7)15-14-25(36-21(3)34)27(4,5)22(29)13-16-30(23,31)8/h20,22-26H,11-19H2,1-10H3/t22-,23+,24-,25-,26-,28-,29-,30+,31+,32-,33-/m0/s1
InChIKeyWGOXHJRQOHZBRO-WCHIDLESSA-N
XLogP7.58
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.79
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate with MolForge

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Related Compounds

[(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
(6,10,10,14,15,21,21-heptamethyl-9-hexacyclo[16.4.1.01,18.02,15.05,14.06,11]tricosanyl) acetate
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[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 15127592
[(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
[(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 91753083
[(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
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[(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
2-[(5aR,7aR,9S,11aR,11bR,13aR)-9-acetyloxy-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-3a-yl]-2-oxoacetic acid
CID 163733284
[(5aR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 70997354
[(2S,4aR,10aR,10bR)-8-[(E)-2-chloroethenyl]-1,1,4a,7,10a,10b-hexamethyl-8-propyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl] acetate
CID 89026404
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate?
The IUPAC name of [(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate (CID 132501034) is [(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate.
What is the SMILES notation for [(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate?
The canonical SMILES for [(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate is CO[C@H]1C[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@]23O[C@@]13C(C)C.
What is the InChIKey of [(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate?
The InChIKey is WGOXHJRQOHZBRO-WCHIDLESSA-N. The full InChI is InChI=1S/C33H54O4/c1-20(2)32-26(35-10)19-28(6)17-18-31(9)24(33(28,32)37-32)12-11-23-29(7)15-14-25(36-21(3)34)27(4,5)22(29)13-16-30(23,31)8/h20,22-26H,11-19H2,1-10H3/t22-,23+,24-,25-,26-,28-,29-,30+,31+,32-,33-/m0/s1.
What are the key properties of [(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate?
[(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate has a molecular weight of 514.79 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,7S,8S,10S,11S,14R,15R,18S,20R)-7-methoxy-1,2,5,15,19,19-hexamethyl-8-propan-2-yl-9-oxahexacyclo[12.8.0.02,11.05,10.08,10.015,20]docosan-18-yl] acetate is sourced from PubChem (CID 132501034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).