prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

C45H49NO5 — CID 171344979

IUPACprop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESC#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N(c6ccccc6)c6ccccc6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C45H49NO5/c1-8-27-50-39(48)42(4)22-21-41(3)23-25-44(6)36-20-19-33-30(2)38(35(47)28-34(33)43(36,5)24-26-45(44,7)37(41)29-42)51-40(49)46(31-15-11-9-12-16-31)32-17-13-10-14-18-32/h1,9-20,28,37H,21-27,29H2,2-7H3/t37-,41-,42-,43+,44-,45+/m1/s1
InChIKeyXXJVFFYCNKJWQP-YIKDIYPBSA-N
MW683.89 g/mol
LogP10.21
Rot. Bonds5

About prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (PubChem CID 171344979) has the molecular formula C45H49NO5 and a molecular weight of 683.89 g/mol. Its IUPAC name is prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
PubChem CID171344979
Molecular FormulaC45H49NO5
Molecular Weight683.89 g/mol
Exact Mass683.36
IUPAC Nameprop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESC#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N(c6ccccc6)c6ccccc6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C45H49NO5/c1-8-27-50-39(48)42(4)22-21-41(3)23-25-44(6)36-20-19-33-30(2)38(35(47)28-34(33)43(36,5)24-26-45(44,7)37(41)29-42)51-40(49)46(31-15-11-9-12-16-31)32-17-13-10-14-18-32/h1,9-20,28,37H,21-27,29H2,2-7H3/t37-,41-,42-,43+,44-,45+/m1/s1
InChIKeyXXJVFFYCNKJWQP-YIKDIYPBSA-N
XLogP10.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.89
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate with MolForge

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Related Compounds

benzyl (2R,4aS,6aR,6aS,14aS,14bR)-2,4a,6a,6a,9,14a-hexamethyl-10-[methyl(phenyl)carbamoyl]oxy-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 60168675
[2-(4-methylanilino)-2-oxoethyl] (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 145987650
methyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate
CID 44572994
(2-anilino-2-oxoethyl) (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 145981811
[2-(2-methylanilino)-2-oxoethyl] (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 145989556
[2-(3-methylanilino)-2-oxoethyl] (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 145993136
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(2-chlorophenyl)piperazine-1-carboxylate
CID 171342102
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
CID 171344789
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-phenylpiperazine-1-carboxylate
CID 171345059
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-(4-chlorophenyl)piperazine-1-carboxylate
CID 171345104
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] benzo[b][1]benzazepine-11-carboxylate
CID 171350671
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-prop-2-ynoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] phenothiazine-10-carboxylate
CID 171358237

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The IUPAC name of prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (CID 171344979) is prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.
What is the SMILES notation for prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The canonical SMILES for prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N(c6ccccc6)c6ccccc6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The InChIKey is XXJVFFYCNKJWQP-YIKDIYPBSA-N. The full InChI is InChI=1S/C45H49NO5/c1-8-27-50-39(48)42(4)22-21-41(3)23-25-44(6)36-20-19-33-30(2)38(35(47)28-34(33)43(36,5)24-26-45(44,7)37(41)29-42)51-40(49)46(31-15-11-9-12-16-31)32-17-13-10-14-18-32/h1,9-20,28,37H,21-27,29H2,2-7H3/t37-,41-,42-,43+,44-,45+/m1/s1.
What are the key properties of prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate has a molecular weight of 683.89 g/mol, XLogP of 10.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-(diphenylcarbamoyloxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is sourced from PubChem (CID 171344979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).