phenylmethoxymethyl (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-7-hydroxy-4,8,10,14-tetramethyl-3-(phenylmethoxymethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate

C49H66O10 — CID 59649476

IUPACphenylmethoxymethyl (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-7-hydroxy-4,8,10,14-tetramethyl-3-(phenylmethoxymethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate
SMILESCC(=O)O[C@@H]1[C@H]2[C@H](C)[C@H](OCOCc3ccccc3)CC[C@]2(C)[C@@H]2CC[C@H]3/C(=C(\CCC=C(C)C)C(=O)OCOCc4ccccc4)[C@@H](OC(C)=O)C[C@]3(C)[C@@]2(C)[C@H]1O
InChIInChI=1S/C49H66O10/c1-31(2)16-15-21-37(46(53)57-30-55-28-36-19-13-10-14-20-36)42-38-22-23-41-47(6)25-24-39(56-29-54-27-35-17-11-9-12-18-35)32(3)43(47)44(59-34(5)51)45(52)49(41,8)48(38,7)26-40(42)58-33(4)50/h9-14,16-20,32,38-41,43-45,52H,15,21-30H2,1-8H3/b42-37-/t32-,38+,39-,40+,41+,43-,44-,45+,47-,48+,49-/m1/s1
InChIKeyVIWUDTOEIZBVKS-DHYKUFAUSA-N
MW815.06 g/mol
LogP9.04
Rot. Bonds15

About phenylmethoxymethyl (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-7-hydroxy-4,8,10,14-tetramethyl-3-(phenylmethoxymethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate

phenylmethoxymethyl (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-7-hydroxy-4,8,10,14-tetramethyl-3-(phenylmethoxymethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate (PubChem CID 59649476) has the molecular formula C49H66O10 and a molecular weight of 815.06 g/mol. Its IUPAC name is phenylmethoxymethyl (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-7-hydroxy-4,8,10,14-tetramethyl-3-(phenylmethoxymethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate.

Molecular Properties

Compound Namephenylmethoxymethyl (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-7-hydroxy-4,8,10,14-tetramethyl-3-(phenylmethoxymethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate
PubChem CID59649476
Molecular FormulaC49H66O10
Molecular Weight815.06 g/mol
Exact Mass814.47
IUPAC Namephenylmethoxymethyl (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-7-hydroxy-4,8,10,14-tetramethyl-3-(phenylmethoxymethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate
SMILESCC(=O)O[C@@H]1[C@H]2[C@H](C)[C@H](OCOCc3ccccc3)CC[C@]2(C)[C@@H]2CC[C@H]3/C(=C(\CCC=C(C)C)C(=O)OCOCc4ccccc4)[C@@H](OC(C)=O)C[C@]3(C)[C@@]2(C)[C@H]1O
InChIInChI=1S/C49H66O10/c1-31(2)16-15-21-37(46(53)57-30-55-28-36-19-13-10-14-20-36)42-38-22-23-41-47(6)25-24-39(56-29-54-27-35-17-11-9-12-18-35)32(3)43(47)44(59-34(5)51)45(52)49(41,8)48(38,7)26-40(42)58-33(4)50/h9-14,16-20,32,38-41,43-45,52H,15,21-30H2,1-8H3/b42-37-/t32-,38+,39-,40+,41+,43-,44-,45+,47-,48+,49-/m1/s1
InChIKeyVIWUDTOEIZBVKS-DHYKUFAUSA-N
XLogP9.04
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.06
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze phenylmethoxymethyl (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-7-hydroxy-4,8,10,14-tetramethyl-3-(phenylmethoxymethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenylmethoxymethyl (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-7-hydroxy-4,8,10,14-tetramethyl-3-(phenylmethoxymethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate?
The IUPAC name of phenylmethoxymethyl (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-7-hydroxy-4,8,10,14-tetramethyl-3-(phenylmethoxymethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate (CID 59649476) is phenylmethoxymethyl (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-7-hydroxy-4,8,10,14-tetramethyl-3-(phenylmethoxymethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate.
What is the SMILES notation for phenylmethoxymethyl (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-7-hydroxy-4,8,10,14-tetramethyl-3-(phenylmethoxymethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate?
The canonical SMILES for phenylmethoxymethyl (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-7-hydroxy-4,8,10,14-tetramethyl-3-(phenylmethoxymethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate is CC(=O)O[C@@H]1[C@H]2[C@H](C)[C@H](OCOCc3ccccc3)CC[C@]2(C)[C@@H]2CC[C@H]3/C(=C(\CCC=C(C)C)C(=O)OCOCc4ccccc4)[C@@H](OC(C)=O)C[C@]3(C)[C@@]2(C)[C@H]1O.
What is the InChIKey of phenylmethoxymethyl (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-7-hydroxy-4,8,10,14-tetramethyl-3-(phenylmethoxymethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate?
The InChIKey is VIWUDTOEIZBVKS-DHYKUFAUSA-N. The full InChI is InChI=1S/C49H66O10/c1-31(2)16-15-21-37(46(53)57-30-55-28-36-19-13-10-14-20-36)42-38-22-23-41-47(6)25-24-39(56-29-54-27-35-17-11-9-12-18-35)32(3)43(47)44(59-34(5)51)45(52)49(41,8)48(38,7)26-40(42)58-33(4)50/h9-14,16-20,32,38-41,43-45,52H,15,21-30H2,1-8H3/b42-37-/t32-,38+,39-,40+,41+,43-,44-,45+,47-,48+,49-/m1/s1.
What are the key properties of phenylmethoxymethyl (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-7-hydroxy-4,8,10,14-tetramethyl-3-(phenylmethoxymethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate?
phenylmethoxymethyl (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-7-hydroxy-4,8,10,14-tetramethyl-3-(phenylmethoxymethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate has a molecular weight of 815.06 g/mol, XLogP of 9.04, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxymethyl (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-7-hydroxy-4,8,10,14-tetramethyl-3-(phenylmethoxymethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate is sourced from PubChem (CID 59649476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).