[(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

C45H47NO5S — CID 171358237

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] phenothiazine-10-carboxylate
SMILESC#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6c7ccccc7Sc7ccccc76)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C45H47NO5S/c1-8-25-50-39(48)42(4)20-19-41(3)21-23-44(6)36-18-17-29-28(2)38(33(47)26-30(29)43(36,5)22-24-45(44,7)37(41)27-42)51-40(49)46-31-13-9-11-15-34(31)52-35-16-12-10-14-32(35)46/h1,9-18,26,37H,19-25,27H2,2-7H3/t37-,41-,42-,43+,44-,45+/m1/s1
InChIKeyBVLOTAPZUOMULW-YIKDIYPBSA-N
MW713.94 g/mol
LogP10.67
Rot. Bonds3

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] phenothiazine-10-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] phenothiazine-10-carboxylate (PubChem CID 171358237) has the molecular formula C45H47NO5S and a molecular weight of 713.94 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] phenothiazine-10-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] phenothiazine-10-carboxylate
PubChem CID171358237
Molecular FormulaC45H47NO5S
Molecular Weight713.94 g/mol
Exact Mass713.32
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] phenothiazine-10-carboxylate
SMILESC#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6c7ccccc7Sc7ccccc76)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C45H47NO5S/c1-8-25-50-39(48)42(4)20-19-41(3)21-23-44(6)36-18-17-29-28(2)38(33(47)26-30(29)43(36,5)22-24-45(44,7)37(41)27-42)51-40(49)46-31-13-9-11-15-34(31)52-35-16-12-10-14-32(35)46/h1,9-18,26,37H,19-25,27H2,2-7H3/t37-,41-,42-,43+,44-,45+/m1/s1
InChIKeyBVLOTAPZUOMULW-YIKDIYPBSA-N
XLogP10.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.94
LogP ≤ 510.67
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] phenothiazine-10-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] phenothiazine-10-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] phenothiazine-10-carboxylate (CID 171358237) 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] phenothiazine-10-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] phenothiazine-10-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] phenothiazine-10-carboxylate is C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6c7ccccc7Sc7ccccc76)=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] phenothiazine-10-carboxylate?
The InChIKey is BVLOTAPZUOMULW-YIKDIYPBSA-N. The full InChI is InChI=1S/C45H47NO5S/c1-8-25-50-39(48)42(4)20-19-41(3)21-23-44(6)36-18-17-29-28(2)38(33(47)26-30(29)43(36,5)22-24-45(44,7)37(41)27-42)51-40(49)46-31-13-9-11-15-34(31)52-35-16-12-10-14-32(35)46/h1,9-18,26,37H,19-25,27H2,2-7H3/t37-,41-,42-,43+,44-,45+/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] phenothiazine-10-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] phenothiazine-10-carboxylate has a molecular weight of 713.94 g/mol, XLogP of 10.67, 3 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] phenothiazine-10-carboxylate is sourced from PubChem (CID 171358237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).