[(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

C43H51ClN2O5 — CID 171342102

IUPAC[(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
SMILESC#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCN(c7ccccc7Cl)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C43H51ClN2O5/c1-8-25-50-37(48)40(4)16-15-39(3)17-19-42(6)34-14-13-29-28(2)36(33(47)26-30(29)41(34,5)18-20-43(42,7)35(39)27-40)51-38(49)46-23-21-45(22-24-46)32-12-10-9-11-31(32)44/h1,9-14,26,35H,15-25,27H2,2-7H3/t35-,39-,40-,41+,42-,43+/m1/s1
InChIKeySTOXMODKKUOXQM-VZHCALMGSA-N
MW711.34 g/mol
LogP8.84
Rot. Bonds4

About [(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

[(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 (PubChem CID 171342102) has the molecular formula C43H51ClN2O5 and a molecular weight of 711.34 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171342102
Molecular FormulaC43H51ClN2O5
Molecular Weight711.34 g/mol
Exact Mass710.35
IUPAC Name[(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
SMILESC#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCN(c7ccccc7Cl)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C43H51ClN2O5/c1-8-25-50-37(48)40(4)16-15-39(3)17-19-42(6)34-14-13-29-28(2)36(33(47)26-30(29)41(34,5)18-20-43(42,7)35(39)27-40)51-38(49)46-23-21-45(22-24-46)32-12-10-9-11-31(32)44/h1,9-14,26,35H,15-25,27H2,2-7H3/t35-,39-,40-,41+,42-,43+/m1/s1
InChIKeySTOXMODKKUOXQM-VZHCALMGSA-N
XLogP8.84
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.34
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCN(c7ccccc7Cl)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of [(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?
The InChIKey is STOXMODKKUOXQM-VZHCALMGSA-N. The full InChI is InChI=1S/C43H51ClN2O5/c1-8-25-50-37(48)40(4)16-15-39(3)17-19-42(6)34-14-13-29-28(2)36(33(47)26-30(29)41(34,5)18-20-43(42,7)35(39)27-40)51-38(49)46-23-21-45(22-24-46)32-12-10-9-11-31(32)44/h1,9-14,26,35H,15-25,27H2,2-7H3/t35-,39-,40-,41+,42-,43+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 711.34 g/mol, XLogP of 8.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171342102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).