1-[(10R,12R,13S,14S)-14-hydroxy-3-[5-[5-[3-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12-[(E)-1-hydroxy-2-methylbut-2-enoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone — IUPAC name, SMILES, InChIKey & properties

Name: 1-[(10R,12R,13S,14S)-14-hydroxy-3-[5-[5-[3-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12-[(E)-1-hydroxy-2-methylbut-2-enoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[(10R,12R,13S,14S)-14-hydroxy-3-[5-[5-[3-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12-[(E)-1-hydroxy-2-methylbut-2-enoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(10R,12R,13S,14S)-14-hydroxy-3-[5-[5-[3-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12-[(E)-1-hydroxy-2-methylbut-2-enoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 25205343) has the molecular formula C54H88O18 and a molecular weight of 1025.28 g/mol. Its IUPAC name is 1-[(10R,12R,13S,14S)-14-hydroxy-3-[5-[5-[3-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12-[(E)-1-hydroxy-2-methylbut-2-enoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name	1-[(10R,12R,13S,14S)-14-hydroxy-3-[5-[5-[3-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12-[(E)-1-hydroxy-2-methylbut-2-enoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID	25205343
Molecular Formula	C54H88O18
Molecular Weight	1025.28 g/mol
Exact Mass	1024.60
IUPAC Name	1-[(10R,12R,13S,14S)-14-hydroxy-3-[5-[5-[3-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12-[(E)-1-hydroxy-2-methylbut-2-enoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES	C/C=C(\C)C(O)O[C@@H]1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6OC(C)C(OC7CC(OC)C(O)C(C)O7)C(OC)C6O)C(C)O5)C(C)O4)CC[C@@]32C)[C@@]2(O)CCC(C(C)=O)[C@@]12C
InChI	InChI=1S/C54H88O18/c1-14-26(2)50(58)69-40-22-36-35(54(59)20-18-34(27(3)55)53(40,54)9)16-15-32-21-33(17-19-52(32,36)8)68-41-24-38(61-11)46(29(5)65-41)70-43-25-39(62-12)47(30(6)66-43)72-51-45(57)49(63-13)48(31(7)67-51)71-42-23-37(60-10)44(56)28(4)64-42/h14-15,28-31,33-51,56-59H,16-25H2,1-13H3/b26-14+/t28?,29?,30?,31?,33?,34?,35?,36?,37?,38?,39?,40-,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52+,53+,54+/m1/s1
InChIKey	NKKGJORIKUWATK-QCBXDEKRSA-N
XLogP	5.02
TPSA	217.98 Å²
H-Bond Donors	4
H-Bond Acceptors	18
Rotatable Bonds	16
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.28
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Analyze 1-[(10R,12R,13S,14S)-14-hydroxy-3-[5-[5-[3-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12-[(E)-1-hydroxy-2-methylbut-2-enoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(10R,12R,13S,14S)-14-hydroxy-3-[5-[5-[3-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12-[(E)-1-hydroxy-2-methylbut-2-enoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(10R,12R,13S,14S)-14-hydroxy-3-[5-[5-[3-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12-[(E)-1-hydroxy-2-methylbut-2-enoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 25205343) is 1-[(10R,12R,13S,14S)-14-hydroxy-3-[5-[5-[3-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12-[(E)-1-hydroxy-2-methylbut-2-enoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[(10R,12R,13S,14S)-14-hydroxy-3-[5-[5-[3-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12-[(E)-1-hydroxy-2-methylbut-2-enoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[(10R,12R,13S,14S)-14-hydroxy-3-[5-[5-[3-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12-[(E)-1-hydroxy-2-methylbut-2-enoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is C/C=C(\C)C(O)O[C@@H]1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6OC(C)C(OC7CC(OC)C(O)C(C)O7)C(OC)C6O)C(C)O5)C(C)O4)CC[C@@]32C)[C@@]2(O)CCC(C(C)=O)[C@@]12C.

What is the InChIKey of 1-[(10R,12R,13S,14S)-14-hydroxy-3-[5-[5-[3-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12-[(E)-1-hydroxy-2-methylbut-2-enoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is NKKGJORIKUWATK-QCBXDEKRSA-N. The full InChI is InChI=1S/C54H88O18/c1-14-26(2)50(58)69-40-22-36-35(54(59)20-18-34(27(3)55)53(40,54)9)16-15-32-21-33(17-19-52(32,36)8)68-41-24-38(61-11)46(29(5)65-41)70-43-25-39(62-12)47(30(6)66-43)72-51-45(57)49(63-13)48(31(7)67-51)71-42-23-37(60-10)44(56)28(4)64-42/h14-15,28-31,33-51,56-59H,16-25H2,1-13H3/b26-14+/t28?,29?,30?,31?,33?,34?,35?,36?,37?,38?,39?,40-,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52+,53+,54+/m1/s1.

What are the key properties of 1-[(10R,12R,13S,14S)-14-hydroxy-3-[5-[5-[3-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12-[(E)-1-hydroxy-2-methylbut-2-enoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

Where does this data come from?

All data for 1-[(10R,12R,13S,14S)-14-hydroxy-3-[5-[5-[3-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-12-[(E)-1-hydroxy-2-methylbut-2-enoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 25205343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).