[(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] propanoate

C29H39ClO12 — CID 162663756

IUPAC[(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] propanoate
SMILESC=C1[C@H](OC(C)=O)C[C@H](OC(=O)CC)[C@@]2(C)[C@@H](OC(C)=O)CC[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl
InChIInChI=1S/C29H39ClO12/c1-8-21(34)41-20-11-18(38-15(4)31)13(2)22(30)24-29(36,14(3)26(35)42-24)25(40-17(6)33)23-27(20,7)19(39-16(5)32)9-10-28(23)12-37-28/h14,18-20,22-25,36H,2,8-12H2,1,3-7H3/t14-,18+,19-,20-,22-,23+,24-,25-,27+,28-,29-/m0/s1
InChIKeyFBBYTECCQDHXRB-HHMZOHDASA-N
MW615.07 g/mol
LogP2.15
Rot. Bonds5

About [(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] propanoate

[(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] propanoate (PubChem CID 162663756) has the molecular formula C29H39ClO12 and a molecular weight of 615.07 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] propanoate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] propanoate
PubChem CID162663756
Molecular FormulaC29H39ClO12
Molecular Weight615.07 g/mol
Exact Mass614.21
IUPAC Name[(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] propanoate
SMILESC=C1[C@H](OC(C)=O)C[C@H](OC(=O)CC)[C@@]2(C)[C@@H](OC(C)=O)CC[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl
InChIInChI=1S/C29H39ClO12/c1-8-21(34)41-20-11-18(38-15(4)31)13(2)22(30)24-29(36,14(3)26(35)42-24)25(40-17(6)33)23-27(20,7)19(39-16(5)32)9-10-28(23)12-37-28/h14,18-20,22-25,36H,2,8-12H2,1,3-7H3/t14-,18+,19-,20-,22-,23+,24-,25-,27+,28-,29-/m0/s1
InChIKeyFBBYTECCQDHXRB-HHMZOHDASA-N
XLogP2.15
TPSA164.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.07
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] propanoate?
The IUPAC name of [(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] propanoate (CID 162663756) is [(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] propanoate.
What is the SMILES notation for [(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] propanoate?
The canonical SMILES for [(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] propanoate is C=C1[C@H](OC(C)=O)C[C@H](OC(=O)CC)[C@@]2(C)[C@@H](OC(C)=O)CC[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl.
What is the InChIKey of [(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] propanoate?
The InChIKey is FBBYTECCQDHXRB-HHMZOHDASA-N. The full InChI is InChI=1S/C29H39ClO12/c1-8-21(34)41-20-11-18(38-15(4)31)13(2)22(30)24-29(36,14(3)26(35)42-24)25(40-17(6)33)23-27(20,7)19(39-16(5)32)9-10-28(23)12-37-28/h14,18-20,22-25,36H,2,8-12H2,1,3-7H3/t14-,18+,19-,20-,22-,23+,24-,25-,27+,28-,29-/m0/s1.
What are the key properties of [(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] propanoate?
[(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] propanoate has a molecular weight of 615.07 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,7R,8S,10R,12S,13R,14S,17R)-2,10,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] propanoate is sourced from PubChem (CID 162663756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).